4-chloro-2-imidazol-1-yl-6-methyl-5-propan-2-ylpyrimidine;bis(2-imidazol-1-yl-5-propan-2-yl-4-(pyridin-3-ylmethylamino)-1H-pyrimidin-6-one);pyridin-3-ylmethanamine

C49H57ClN18O2 — CID 158458330

IUPAC4-chloro-2-imidazol-1-yl-6-methyl-5-propan-2-ylpyrimidine;bis(2-imidazol-1-yl-5-propan-2-yl-4-(pyridin-3-ylmethylamino)-1H-pyrimidin-6-one);pyridin-3-ylmethanamine
SMILESCC(C)c1c(NCc2cccnc2)nc(-n2ccnc2)[nH]c1=O.CC(C)c1c(NCc2cccnc2)nc(-n2ccnc2)[nH]c1=O.Cc1nc(-n2ccnc2)nc(Cl)c1C(C)C.NCc1cccnc1
InChIInChI=1S/2C16H18N6O.C11H13ClN4.C6H8N2/c2*1-11(2)13-14(19-9-12-4-3-5-17-8-12)20-16(21-15(13)23)22-7-6-18-10-22;1-7(2)9-8(3)14-11(15-10(9)12)16-5-4-13-6-16;7-4-6-2-1-3-8-5-6/h2*3-8,10-11H,9H2,1-2H3,(H2,19,20,21,23);4-7H,1-3H3;1-3,5H,4,7H2
InChIKeyHEVRQNAHACAUNZ-UHFFFAOYSA-N
MW965.57 g/mol
LogP7.46
Rot. Bonds13

About 4-chloro-2-imidazol-1-yl-6-methyl-5-propan-2-ylpyrimidine;bis(2-imidazol-1-yl-5-propan-2-yl-4-(pyridin-3-ylmethylamino)-1H-pyrimidin-6-one);pyridin-3-ylmethanamine

4-chloro-2-imidazol-1-yl-6-methyl-5-propan-2-ylpyrimidine;bis(2-imidazol-1-yl-5-propan-2-yl-4-(pyridin-3-ylmethylamino)-1H-pyrimidin-6-one);pyridin-3-ylmethanamine (PubChem CID 158458330) has the molecular formula C49H57ClN18O2 and a molecular weight of 965.57 g/mol. Its IUPAC name is 4-chloro-2-imidazol-1-yl-6-methyl-5-propan-2-ylpyrimidine;bis(2-imidazol-1-yl-5-propan-2-yl-4-(pyridin-3-ylmethylamino)-1H-pyrimidin-6-one);pyridin-3-ylmethanamine.

Molecular Properties

Compound Name4-chloro-2-imidazol-1-yl-6-methyl-5-propan-2-ylpyrimidine;bis(2-imidazol-1-yl-5-propan-2-yl-4-(pyridin-3-ylmethylamino)-1H-pyrimidin-6-one);pyridin-3-ylmethanamine
PubChem CID158458330
Molecular FormulaC49H57ClN18O2
Molecular Weight965.57 g/mol
Exact Mass964.46
IUPAC Name4-chloro-2-imidazol-1-yl-6-methyl-5-propan-2-ylpyrimidine;bis(2-imidazol-1-yl-5-propan-2-yl-4-(pyridin-3-ylmethylamino)-1H-pyrimidin-6-one);pyridin-3-ylmethanamine
SMILESCC(C)c1c(NCc2cccnc2)nc(-n2ccnc2)[nH]c1=O.CC(C)c1c(NCc2cccnc2)nc(-n2ccnc2)[nH]c1=O.Cc1nc(-n2ccnc2)nc(Cl)c1C(C)C.NCc1cccnc1
InChIInChI=1S/2C16H18N6O.C11H13ClN4.C6H8N2/c2*1-11(2)13-14(19-9-12-4-3-5-17-8-12)20-16(21-15(13)23)22-7-6-18-10-22;1-7(2)9-8(3)14-11(15-10(9)12)16-5-4-13-6-16;7-4-6-2-1-3-8-5-6/h2*3-8,10-11H,9H2,1-2H3,(H2,19,20,21,23);4-7H,1-3H3;1-3,5H,4,7H2
InChIKeyHEVRQNAHACAUNZ-UHFFFAOYSA-N
XLogP7.46
TPSA259.49 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds13
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500965.57
LogP ≤ 57.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1018

Analyze 4-chloro-2-imidazol-1-yl-6-methyl-5-propan-2-ylpyrimidine;bis(2-imidazol-1-yl-5-propan-2-yl-4-(pyridin-3-ylmethylamino)-1H-pyrimidin-6-one);pyridin-3-ylmethanamine with MolForge

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Related Compounds

US20240374606, Example 120
CID 166485005
chloroosmium;N-(3-imidazol-1-ylpropyl)-6-[4-(4-pyridin-4-ylhexan-2-yl)pyridin-1-ium-1-yl]hexanamide;bis(4-methyl-2-(4-methyl-2-pyridinyl)pyridine)
CID 21351305
4-[4-[2-(2-chloro-4-pyridinyl)ethynyl]-2-methylimidazol-1-yl]-1-methylpyridin-2-one;4-[4-[2-(2-chloro-4-pyridinyl)ethynyl]-2-methylimidazol-1-yl]-1H-pyridin-2-one
CID 89522129
3-[(4-amino-6-methylpyrimidin-5-yl)iminomethyl]-1H-cyclohepta[b]pyrrol-2-one;3-(6-chloro-2,3-dihydro-1H-imidazo[4,5-b]pyridin-2-yl)-1H-cyclohepta[b]pyrrol-2-one;ethane;3-imidazo[1,2-a]pyrimidin-2-yl-3,3a-dihydro-1H-cyclohepta[b]pyrrol-2-one
CID 144080640
2-[6-(3-Chloro-2-pyridinyl)piperidin-2-yl]-5-(4-methylpiperazin-1-yl)imidazo[1,2-a]pyridine;1-methyl-5-[2-[6-(3-methyl-2-pyridinyl)piperidin-2-yl]-1,8a-dihydroimidazo[1,2-a]pyridin-5-yl]pyridin-2-one;1-methyl-4-[2-[6-(3-methyl-2-pyridinyl)piperidin-2-yl]imidazo[1,2-a]pyridin-5-yl]pyridin-2-one
CID 145424553
4-chloro-6-methyl-5-propan-2-yl-2-(2-pyridin-2-ylimidazol-1-yl)pyrimidine;bis(5-propan-2-yl-4-(1-propan-2-ylpyrazol-4-yl)-2-(2-pyridin-2-ylimidazol-1-yl)-1H-pyrimidin-6-one);1-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 157333906
bis(4-chloro-2,6-di(propan-2-yl)pyrimidine);2,6-di(propan-2-yl)pyrazine;2,6-di(propan-2-yl)pyridine;bis(2,4-di(propan-2-yl)pyrimidine);3,5-di(propan-2-yl)-1H-pyrimidine-2,4-dione;1-methyl-3,5-di(propan-2-yl)pyrimidine-2,4-dione
CID 157703328
2-imidazol-1-yl-5-propan-2-yl-4-(2-pyridin-3-ylethyl)-1H-pyrimidin-6-one;2-imidazol-1-yl-5-propan-2-yl-4-(2-pyridin-3-ylethynyl)-1H-pyrimidin-6-one
CID 157742858
2-(8-Chloro-2-methylimidazo[1,2-a]pyridin-6-yl)-7-(1-ethylpiperidin-4-yl)pyrido[1,2-a]pyrimidin-4-one;2-(8-chloro-2-methylimidazo[1,2-a]pyridin-6-yl)-7-(1-methylpiperidin-4-yl)pyrido[1,2-a]pyrimidin-4-one;2-(8-chloro-2-methylimidazo[1,2-a]pyridin-6-yl)-7-piperidin-4-ylpyrido[1,2-a]pyrimidin-4-one;2-(8-chloro-2-methylimidazo[1,2-a]pyridin-6-yl)-7-(1-propan-2-ylpiperidin-4-yl)pyrido[1,2-a]pyrimidin-4-one
CID 157967744
N-[6-chloro-4-(5-methylpyrrolo[2,3-b]pyrazin-7-yl)-2-pyridinyl]-N-methylacetamide;7-(2,6-dichloro-4-pyridinyl)-5-methylpyrrolo[2,3-b]pyrazine;ethane
CID 158009607
4-[(6-Chloro-3-pyridinyl)methyl]piperazin-2-one;8-cyclopentyl-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine;4-[[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]methyl]piperazin-2-one
CID 158217478
2-(8-chloro-2-methylimidazo[1,2-a]pyridin-6-yl)-7-[(3S)-3-methylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one;2-(8-chloro-2-methylimidazo[1,2-a]pyridin-6-yl)-7-[(3R)-3-methylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one
CID 158426615

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-imidazol-1-yl-6-methyl-5-propan-2-ylpyrimidine;bis(2-imidazol-1-yl-5-propan-2-yl-4-(pyridin-3-ylmethylamino)-1H-pyrimidin-6-one);pyridin-3-ylmethanamine?
The IUPAC name of 4-chloro-2-imidazol-1-yl-6-methyl-5-propan-2-ylpyrimidine;bis(2-imidazol-1-yl-5-propan-2-yl-4-(pyridin-3-ylmethylamino)-1H-pyrimidin-6-one);pyridin-3-ylmethanamine (CID 158458330) is 4-chloro-2-imidazol-1-yl-6-methyl-5-propan-2-ylpyrimidine;bis(2-imidazol-1-yl-5-propan-2-yl-4-(pyridin-3-ylmethylamino)-1H-pyrimidin-6-one);pyridin-3-ylmethanamine.
What is the SMILES notation for 4-chloro-2-imidazol-1-yl-6-methyl-5-propan-2-ylpyrimidine;bis(2-imidazol-1-yl-5-propan-2-yl-4-(pyridin-3-ylmethylamino)-1H-pyrimidin-6-one);pyridin-3-ylmethanamine?
The canonical SMILES for 4-chloro-2-imidazol-1-yl-6-methyl-5-propan-2-ylpyrimidine;bis(2-imidazol-1-yl-5-propan-2-yl-4-(pyridin-3-ylmethylamino)-1H-pyrimidin-6-one);pyridin-3-ylmethanamine is CC(C)c1c(NCc2cccnc2)nc(-n2ccnc2)[nH]c1=O.CC(C)c1c(NCc2cccnc2)nc(-n2ccnc2)[nH]c1=O.Cc1nc(-n2ccnc2)nc(Cl)c1C(C)C.NCc1cccnc1.
What is the InChIKey of 4-chloro-2-imidazol-1-yl-6-methyl-5-propan-2-ylpyrimidine;bis(2-imidazol-1-yl-5-propan-2-yl-4-(pyridin-3-ylmethylamino)-1H-pyrimidin-6-one);pyridin-3-ylmethanamine?
The InChIKey is HEVRQNAHACAUNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H18N6O.C11H13ClN4.C6H8N2/c2*1-11(2)13-14(19-9-12-4-3-5-17-8-12)20-16(21-15(13)23)22-7-6-18-10-22;1-7(2)9-8(3)14-11(15-10(9)12)16-5-4-13-6-16;7-4-6-2-1-3-8-5-6/h2*3-8,10-11H,9H2,1-2H3,(H2,19,20,21,23);4-7H,1-3H3;1-3,5H,4,7H2.
What are the key properties of 4-chloro-2-imidazol-1-yl-6-methyl-5-propan-2-ylpyrimidine;bis(2-imidazol-1-yl-5-propan-2-yl-4-(pyridin-3-ylmethylamino)-1H-pyrimidin-6-one);pyridin-3-ylmethanamine?
4-chloro-2-imidazol-1-yl-6-methyl-5-propan-2-ylpyrimidine;bis(2-imidazol-1-yl-5-propan-2-yl-4-(pyridin-3-ylmethylamino)-1H-pyrimidin-6-one);pyridin-3-ylmethanamine has a molecular weight of 965.57 g/mol, XLogP of 7.46, 13 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-imidazol-1-yl-6-methyl-5-propan-2-ylpyrimidine;bis(2-imidazol-1-yl-5-propan-2-yl-4-(pyridin-3-ylmethylamino)-1H-pyrimidin-6-one);pyridin-3-ylmethanamine is sourced from PubChem (CID 158458330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).