acetic acid;acetyl acetate;6-bromo-2-methyl-1-propan-2-ylimidazo[4,5-b]pyridine;5-bromo-3-N-propan-2-ylpyridine-2,3-diamine;5-bromopyridine-2,3-diamine;6-(2-chloropyrimidin-4-yl)-2-methyl-1-propan-2-ylimidazo[4,5-b]pyridine;2,4-dichloropyrimidine;methane

C48H60Br3Cl3N16O5 — CID 157439985

IUPACacetic acid;acetyl acetate;6-bromo-2-methyl-1-propan-2-ylimidazo[4,5-b]pyridine;5-bromo-3-N-propan-2-ylpyridine-2,3-diamine;5-bromopyridine-2,3-diamine;6-(2-chloropyrimidin-4-yl)-2-methyl-1-propan-2-ylimidazo[4,5-b]pyridine;2,4-dichloropyrimidine;methane
SMILESC.CC(=O)O.CC(=O)OC(C)=O.CC(C)Nc1cc(Br)cnc1N.Cc1nc2ncc(-c3ccnc(Cl)n3)cc2n1C(C)C.Cc1nc2ncc(Br)cc2n1C(C)C.Clc1ccnc(Cl)n1.Nc1cc(Br)cnc1N
InChIInChI=1S/C14H14ClN5.C10H12BrN3.C8H12BrN3.C5H6BrN3.C4H2Cl2N2.C4H6O3.C2H4O2.CH4/c1-8(2)20-9(3)18-13-12(20)6-10(7-17-13)11-4-5-16-14(15)19-11;1-6(2)14-7(3)13-10-9(14)4-8(11)5-12-10;1-5(2)12-7-3-6(9)4-11-8(7)10;6-3-1-4(7)5(8)9-2-3;5-3-1-2-7-4(6)8-3;1-3(5)7-4(2)6;1-2(3)4;/h4-8H,1-3H3;4-6H,1-3H3;3-5,12H,1-2H3,(H2,10,11);1-2H,7H2,(H2,8,9);1-2H;1-2H3;1H3,(H,3,4);1H4
InChIKeyDYCMSNNWZDAJMK-UHFFFAOYSA-N
MW1287.19 g/mol
LogP12.38
Rot. Bonds5

About acetic acid;acetyl acetate;6-bromo-2-methyl-1-propan-2-ylimidazo[4,5-b]pyridine;5-bromo-3-N-propan-2-ylpyridine-2,3-diamine;5-bromopyridine-2,3-diamine;6-(2-chloropyrimidin-4-yl)-2-methyl-1-propan-2-ylimidazo[4,5-b]pyridine;2,4-dichloropyrimidine;methane

acetic acid;acetyl acetate;6-bromo-2-methyl-1-propan-2-ylimidazo[4,5-b]pyridine;5-bromo-3-N-propan-2-ylpyridine-2,3-diamine;5-bromopyridine-2,3-diamine;6-(2-chloropyrimidin-4-yl)-2-methyl-1-propan-2-ylimidazo[4,5-b]pyridine;2,4-dichloropyrimidine;methane (PubChem CID 157439985) has the molecular formula C48H60Br3Cl3N16O5 and a molecular weight of 1287.19 g/mol. Its IUPAC name is acetic acid;acetyl acetate;6-bromo-2-methyl-1-propan-2-ylimidazo[4,5-b]pyridine;5-bromo-3-N-propan-2-ylpyridine-2,3-diamine;5-bromopyridine-2,3-diamine;6-(2-chloropyrimidin-4-yl)-2-methyl-1-propan-2-ylimidazo[4,5-b]pyridine;2,4-dichloropyrimidine;methane.

Molecular Properties

Compound Nameacetic acid;acetyl acetate;6-bromo-2-methyl-1-propan-2-ylimidazo[4,5-b]pyridine;5-bromo-3-N-propan-2-ylpyridine-2,3-diamine;5-bromopyridine-2,3-diamine;6-(2-chloropyrimidin-4-yl)-2-methyl-1-propan-2-ylimidazo[4,5-b]pyridine;2,4-dichloropyrimidine;methane
PubChem CID157439985
Molecular FormulaC48H60Br3Cl3N16O5
Molecular Weight1287.19 g/mol
Exact Mass1282.15
IUPAC Nameacetic acid;acetyl acetate;6-bromo-2-methyl-1-propan-2-ylimidazo[4,5-b]pyridine;5-bromo-3-N-propan-2-ylpyridine-2,3-diamine;5-bromopyridine-2,3-diamine;6-(2-chloropyrimidin-4-yl)-2-methyl-1-propan-2-ylimidazo[4,5-b]pyridine;2,4-dichloropyrimidine;methane
SMILESC.CC(=O)O.CC(=O)OC(C)=O.CC(C)Nc1cc(Br)cnc1N.Cc1nc2ncc(-c3ccnc(Cl)n3)cc2n1C(C)C.Cc1nc2ncc(Br)cc2n1C(C)C.Clc1ccnc(Cl)n1.Nc1cc(Br)cnc1N
InChIInChI=1S/C14H14ClN5.C10H12BrN3.C8H12BrN3.C5H6BrN3.C4H2Cl2N2.C4H6O3.C2H4O2.CH4/c1-8(2)20-9(3)18-13-12(20)6-10(7-17-13)11-4-5-16-14(15)19-11;1-6(2)14-7(3)13-10-9(14)4-8(11)5-12-10;1-5(2)12-7-3-6(9)4-11-8(7)10;6-3-1-4(7)5(8)9-2-3;5-3-1-2-7-4(6)8-3;1-3(5)7-4(2)6;1-2(3)4;/h4-8H,1-3H3;4-6H,1-3H3;3-5,12H,1-2H3,(H2,10,11);1-2H,7H2,(H2,8,9);1-2H;1-2H3;1H3,(H,3,4);1H4
InChIKeyDYCMSNNWZDAJMK-UHFFFAOYSA-N
XLogP12.38
TPSA309.52 Ų
H-Bond Donors5
H-Bond Acceptors20
Rotatable Bonds5
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001287.19
LogP ≤ 512.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze acetic acid;acetyl acetate;6-bromo-2-methyl-1-propan-2-ylimidazo[4,5-b]pyridine;5-bromo-3-N-propan-2-ylpyridine-2,3-diamine;5-bromopyridine-2,3-diamine;6-(2-chloropyrimidin-4-yl)-2-methyl-1-propan-2-ylimidazo[4,5-b]pyridine;2,4-dichloropyrimidine;methane with MolForge

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Related Compounds

tert-butyl (3R)-3-[[6-(6-chloroimidazo[4,5-c]pyridin-3-yl)pyrazin-2-yl]amino]piperidine-1-carboxylate;2-tert-butyl-3-[[6-(6-chloroimidazo[4,5-c]pyridin-1-yl)pyrazin-2-yl]amino]piperidine-1-carboxylic acid
CID 87100145
3-(6-Bromo-2-pyridinyl)-6-chloro-7-methylimidazo[1,2-a]pyridine;tert-butyl 3-aminopyrrolidine-1-carboxylate;tert-butyl 3-[[6-(6-chloro-7-methylimidazo[1,2-a]pyridin-3-yl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate
CID 157272726
acetyl acetate;8-(4-methylcyclohexyl)-N-(5,6,7,8-tetrahydro-1,6-naphthyridin-2-yl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine;1-[2-[[8-(4-methylcyclohexyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethanone
CID 157413483
Tert-butyl 4-(6-bromo-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[6-[(10-chloro-8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]piperazine-1-carboxylate;10-chloro-8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine
CID 157569162
2,6-Dichloro-9-(1-methoxypropan-2-yl)purine;5-[9-(1-methoxypropan-2-yl)-2-morpholin-4-ylpurin-6-yl]pyridin-2-amine
CID 157901777
1-benzyl-6-bromo-2-chloroimidazo[4,5-b]pyridine;4-(1-benzyl-6-bromoimidazo[4,5-b]pyridin-2-yl)morpholine;4-(1-benzyl-6-ethylimidazo[4,5-b]pyridin-2-yl)morpholine;N-(1-benzyl-2-morpholin-4-ylimidazo[4,5-b]pyridin-6-yl)-N-methylprop-2-enamide;methanamine;morpholine;prop-2-enoyl chloride
CID 158033282
9-Butan-2-yl-2,6-dichloropurine;5-(9-butan-2-yl-2-morpholin-4-ylpurin-6-yl)pyridin-2-amine
CID 158100431
tert-butyl 2-chloro-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate;tert-butyl 2-[[8-(4-methylcyclohexyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]amino]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate;methane;8-(4-methylcyclohexyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine
CID 158149921
5-(3-chloro-4-pyridinyl)-4-N-(oxan-4-yl)pyrimidine-2,4-diamine;[4-(6-chloro-3-pyridinyl)piperazin-1-yl]-methylborinic acid;methyl-[4-[6-[[8-(oxan-4-yl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]amino]-3-pyridinyl]piperazin-1-yl]borinic acid;8-(oxan-4-yl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine
CID 158350313
5-bromo-2-chloropyridine;tert-butyl N-(cyclohexylmethyl)carbamate;tert-butyl N-[[1-[6-[(8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]piperidin-4-yl]methyl]carbamate;8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine
CID 158482078
acetyl chloride;1-benzyl-6-bromo-2-methylimidazo[4,5-b]pyridine;N-(1-benzyl-2-methylimidazo[4,5-b]pyridin-6-yl)-N-ethylacetamide;1-benzyl-2-methyl-6-propylimidazo[4,5-b]pyridine;ethanamine
CID 158700126
4-bromo-6-chloro-1H-pyrrolo[2,3-b]pyridine;methane;methyl 3-[(7R)-6-(6-chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)-7-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidine-1-carboxylate;methyl 3-[(7R)-7-methyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl]piperidine-1-carboxylate
CID 159012315

Frequently Asked Questions

What is the IUPAC name of acetic acid;acetyl acetate;6-bromo-2-methyl-1-propan-2-ylimidazo[4,5-b]pyridine;5-bromo-3-N-propan-2-ylpyridine-2,3-diamine;5-bromopyridine-2,3-diamine;6-(2-chloropyrimidin-4-yl)-2-methyl-1-propan-2-ylimidazo[4,5-b]pyridine;2,4-dichloropyrimidine;methane?
The IUPAC name of acetic acid;acetyl acetate;6-bromo-2-methyl-1-propan-2-ylimidazo[4,5-b]pyridine;5-bromo-3-N-propan-2-ylpyridine-2,3-diamine;5-bromopyridine-2,3-diamine;6-(2-chloropyrimidin-4-yl)-2-methyl-1-propan-2-ylimidazo[4,5-b]pyridine;2,4-dichloropyrimidine;methane (CID 157439985) is acetic acid;acetyl acetate;6-bromo-2-methyl-1-propan-2-ylimidazo[4,5-b]pyridine;5-bromo-3-N-propan-2-ylpyridine-2,3-diamine;5-bromopyridine-2,3-diamine;6-(2-chloropyrimidin-4-yl)-2-methyl-1-propan-2-ylimidazo[4,5-b]pyridine;2,4-dichloropyrimidine;methane.
What is the SMILES notation for acetic acid;acetyl acetate;6-bromo-2-methyl-1-propan-2-ylimidazo[4,5-b]pyridine;5-bromo-3-N-propan-2-ylpyridine-2,3-diamine;5-bromopyridine-2,3-diamine;6-(2-chloropyrimidin-4-yl)-2-methyl-1-propan-2-ylimidazo[4,5-b]pyridine;2,4-dichloropyrimidine;methane?
The canonical SMILES for acetic acid;acetyl acetate;6-bromo-2-methyl-1-propan-2-ylimidazo[4,5-b]pyridine;5-bromo-3-N-propan-2-ylpyridine-2,3-diamine;5-bromopyridine-2,3-diamine;6-(2-chloropyrimidin-4-yl)-2-methyl-1-propan-2-ylimidazo[4,5-b]pyridine;2,4-dichloropyrimidine;methane is C.CC(=O)O.CC(=O)OC(C)=O.CC(C)Nc1cc(Br)cnc1N.Cc1nc2ncc(-c3ccnc(Cl)n3)cc2n1C(C)C.Cc1nc2ncc(Br)cc2n1C(C)C.Clc1ccnc(Cl)n1.Nc1cc(Br)cnc1N.
What is the InChIKey of acetic acid;acetyl acetate;6-bromo-2-methyl-1-propan-2-ylimidazo[4,5-b]pyridine;5-bromo-3-N-propan-2-ylpyridine-2,3-diamine;5-bromopyridine-2,3-diamine;6-(2-chloropyrimidin-4-yl)-2-methyl-1-propan-2-ylimidazo[4,5-b]pyridine;2,4-dichloropyrimidine;methane?
The InChIKey is DYCMSNNWZDAJMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN5.C10H12BrN3.C8H12BrN3.C5H6BrN3.C4H2Cl2N2.C4H6O3.C2H4O2.CH4/c1-8(2)20-9(3)18-13-12(20)6-10(7-17-13)11-4-5-16-14(15)19-11;1-6(2)14-7(3)13-10-9(14)4-8(11)5-12-10;1-5(2)12-7-3-6(9)4-11-8(7)10;6-3-1-4(7)5(8)9-2-3;5-3-1-2-7-4(6)8-3;1-3(5)7-4(2)6;1-2(3)4;/h4-8H,1-3H3;4-6H,1-3H3;3-5,12H,1-2H3,(H2,10,11);1-2H,7H2,(H2,8,9);1-2H;1-2H3;1H3,(H,3,4);1H4.
What are the key properties of acetic acid;acetyl acetate;6-bromo-2-methyl-1-propan-2-ylimidazo[4,5-b]pyridine;5-bromo-3-N-propan-2-ylpyridine-2,3-diamine;5-bromopyridine-2,3-diamine;6-(2-chloropyrimidin-4-yl)-2-methyl-1-propan-2-ylimidazo[4,5-b]pyridine;2,4-dichloropyrimidine;methane?
acetic acid;acetyl acetate;6-bromo-2-methyl-1-propan-2-ylimidazo[4,5-b]pyridine;5-bromo-3-N-propan-2-ylpyridine-2,3-diamine;5-bromopyridine-2,3-diamine;6-(2-chloropyrimidin-4-yl)-2-methyl-1-propan-2-ylimidazo[4,5-b]pyridine;2,4-dichloropyrimidine;methane has a molecular weight of 1287.19 g/mol, XLogP of 12.38, 5 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;acetyl acetate;6-bromo-2-methyl-1-propan-2-ylimidazo[4,5-b]pyridine;5-bromo-3-N-propan-2-ylpyridine-2,3-diamine;5-bromopyridine-2,3-diamine;6-(2-chloropyrimidin-4-yl)-2-methyl-1-propan-2-ylimidazo[4,5-b]pyridine;2,4-dichloropyrimidine;methane is sourced from PubChem (CID 157439985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).