2-chloro-4-(cyclopropylamino)pyrimidine-5-carboxylic acid;cyclopropanamine;2,4-dichloropyrimidine-5-carboxylic acid;N-ethyl-N-propan-2-ylpropan-2-amine

C24H36Cl3N7O4 — CID 158603759

IUPAC2-chloro-4-(cyclopropylamino)pyrimidine-5-carboxylic acid;cyclopropanamine;2,4-dichloropyrimidine-5-carboxylic acid;N-ethyl-N-propan-2-ylpropan-2-amine
SMILESCCN(C(C)C)C(C)C.NC1CC1.O=C(O)c1cnc(Cl)nc1Cl.O=C(O)c1cnc(Cl)nc1NC1CC1
InChIInChI=1S/C8H8ClN3O2.C8H19N.C5H2Cl2N2O2.C3H7N/c9-8-10-3-5(7(13)14)6(12-8)11-4-1-2-4;1-6-9(7(2)3)8(4)5;6-3-2(4(10)11)1-8-5(7)9-3;4-3-1-2-3/h3-4H,1-2H2,(H,13,14)(H,10,11,12);7-8H,6H2,1-5H3;1H,(H,10,11);3H,1-2,4H2
InChIKeyHVYOAEABLQVHFF-UHFFFAOYSA-N
MW592.96 g/mol
LogP5.12
Rot. Bonds7

About 2-chloro-4-(cyclopropylamino)pyrimidine-5-carboxylic acid;cyclopropanamine;2,4-dichloropyrimidine-5-carboxylic acid;N-ethyl-N-propan-2-ylpropan-2-amine

2-chloro-4-(cyclopropylamino)pyrimidine-5-carboxylic acid;cyclopropanamine;2,4-dichloropyrimidine-5-carboxylic acid;N-ethyl-N-propan-2-ylpropan-2-amine (PubChem CID 158603759) has the molecular formula C24H36Cl3N7O4 and a molecular weight of 592.96 g/mol. Its IUPAC name is 2-chloro-4-(cyclopropylamino)pyrimidine-5-carboxylic acid;cyclopropanamine;2,4-dichloropyrimidine-5-carboxylic acid;N-ethyl-N-propan-2-ylpropan-2-amine.

Molecular Properties

Compound Name2-chloro-4-(cyclopropylamino)pyrimidine-5-carboxylic acid;cyclopropanamine;2,4-dichloropyrimidine-5-carboxylic acid;N-ethyl-N-propan-2-ylpropan-2-amine
PubChem CID158603759
Molecular FormulaC24H36Cl3N7O4
Molecular Weight592.96 g/mol
Exact Mass591.19
IUPAC Name2-chloro-4-(cyclopropylamino)pyrimidine-5-carboxylic acid;cyclopropanamine;2,4-dichloropyrimidine-5-carboxylic acid;N-ethyl-N-propan-2-ylpropan-2-amine
SMILESCCN(C(C)C)C(C)C.NC1CC1.O=C(O)c1cnc(Cl)nc1Cl.O=C(O)c1cnc(Cl)nc1NC1CC1
InChIInChI=1S/C8H8ClN3O2.C8H19N.C5H2Cl2N2O2.C3H7N/c9-8-10-3-5(7(13)14)6(12-8)11-4-1-2-4;1-6-9(7(2)3)8(4)5;6-3-2(4(10)11)1-8-5(7)9-3;4-3-1-2-3/h3-4H,1-2H2,(H,13,14)(H,10,11,12);7-8H,6H2,1-5H3;1H,(H,10,11);3H,1-2,4H2
InChIKeyHVYOAEABLQVHFF-UHFFFAOYSA-N
XLogP5.12
TPSA167.45 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.96
LogP ≤ 55.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 2-chloro-4-(cyclopropylamino)pyrimidine-5-carboxylic acid;cyclopropanamine;2,4-dichloropyrimidine-5-carboxylic acid;N-ethyl-N-propan-2-ylpropan-2-amine with MolForge

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Launch Full Analysis

Related Compounds

4-[(4-aminocyclohexyl)amino]-2-chloropyrimidine-5-carboxylic acid
CID 89127830
[2-chloro-4-(cyclopropylamino)pyrimidin-5-yl]-silylmethanone
CID 162245679
2-chloro-4-[[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyrimidine-5-carboxylic acid
CID 146273886
ethyl 2-chloro-4-(cyclohexylamino)pyrimidine-5-carboxylate
CID 135151263
2-chloro-4-[[6-(hydroxymethyl)spiro[3.3]heptan-2-yl]amino]pyrimidine-5-carboxylic acid
CID 156776378
methyl 2-chloro-4-(cyclobutylamino)pyrimidine-5-carboxylate
CID 135200676
4-N-(2-chloro-5-fluoropyrimidin-4-yl)cyclohexane-1,4-diamine
CID 89143426
[4-[(2-chloro-5-methylpyrimidin-4-yl)amino]cyclohexyl]carbamic acid
CID 141129534
ethyl 2-chloro-4-[(3-hydroxycyclobutyl)amino]pyrimidine-5-carboxylate
CID 156572666
2-chloro-N-cyclopropyl-5-nitropyrimidin-4-amine;cyclopropanamine;2,4-dichloro-5-nitropyrimidine;iodide
CID 158415225
cyclopentanamine;ethyl 4-chloro-2-methylsulfanylpyrimidine-5-carboxylate;ethyl 4-(cyclopentylamino)-2-methylsulfanylpyrimidine-5-carboxylate
CID 159398317
bis(carbon dioxide);2-chloro-5-(trifluoromethyl)pyridine;N-ethyl-N-propan-2-ylpropan-2-amine;4-methylbenzenesulfonic acid;4-methylcyclohexan-1-amine;N-(4-methylcyclohexyl)-5-(trifluoromethyl)pyridin-2-amine;propan-2-ol
CID 159096882

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(cyclopropylamino)pyrimidine-5-carboxylic acid;cyclopropanamine;2,4-dichloropyrimidine-5-carboxylic acid;N-ethyl-N-propan-2-ylpropan-2-amine?
The IUPAC name of 2-chloro-4-(cyclopropylamino)pyrimidine-5-carboxylic acid;cyclopropanamine;2,4-dichloropyrimidine-5-carboxylic acid;N-ethyl-N-propan-2-ylpropan-2-amine (CID 158603759) is 2-chloro-4-(cyclopropylamino)pyrimidine-5-carboxylic acid;cyclopropanamine;2,4-dichloropyrimidine-5-carboxylic acid;N-ethyl-N-propan-2-ylpropan-2-amine.
What is the SMILES notation for 2-chloro-4-(cyclopropylamino)pyrimidine-5-carboxylic acid;cyclopropanamine;2,4-dichloropyrimidine-5-carboxylic acid;N-ethyl-N-propan-2-ylpropan-2-amine?
The canonical SMILES for 2-chloro-4-(cyclopropylamino)pyrimidine-5-carboxylic acid;cyclopropanamine;2,4-dichloropyrimidine-5-carboxylic acid;N-ethyl-N-propan-2-ylpropan-2-amine is CCN(C(C)C)C(C)C.NC1CC1.O=C(O)c1cnc(Cl)nc1Cl.O=C(O)c1cnc(Cl)nc1NC1CC1.
What is the InChIKey of 2-chloro-4-(cyclopropylamino)pyrimidine-5-carboxylic acid;cyclopropanamine;2,4-dichloropyrimidine-5-carboxylic acid;N-ethyl-N-propan-2-ylpropan-2-amine?
The InChIKey is HVYOAEABLQVHFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClN3O2.C8H19N.C5H2Cl2N2O2.C3H7N/c9-8-10-3-5(7(13)14)6(12-8)11-4-1-2-4;1-6-9(7(2)3)8(4)5;6-3-2(4(10)11)1-8-5(7)9-3;4-3-1-2-3/h3-4H,1-2H2,(H,13,14)(H,10,11,12);7-8H,6H2,1-5H3;1H,(H,10,11);3H,1-2,4H2.
What are the key properties of 2-chloro-4-(cyclopropylamino)pyrimidine-5-carboxylic acid;cyclopropanamine;2,4-dichloropyrimidine-5-carboxylic acid;N-ethyl-N-propan-2-ylpropan-2-amine?
2-chloro-4-(cyclopropylamino)pyrimidine-5-carboxylic acid;cyclopropanamine;2,4-dichloropyrimidine-5-carboxylic acid;N-ethyl-N-propan-2-ylpropan-2-amine has a molecular weight of 592.96 g/mol, XLogP of 5.12, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(cyclopropylamino)pyrimidine-5-carboxylic acid;cyclopropanamine;2,4-dichloropyrimidine-5-carboxylic acid;N-ethyl-N-propan-2-ylpropan-2-amine is sourced from PubChem (CID 158603759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).