6-(azepan-4-yl)-9-methyl-4-[(2-methylcyclohexyl)amino]-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one

C21H34N6O — CID 134789371

IUPAC6-(azepan-4-yl)-9-methyl-4-[(2-methylcyclohexyl)amino]-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
SMILESCC1CCCCC1Nc1ncnc2c1CN(C1CCCNCC1)C(=O)CN2C
InChIInChI=1S/C21H34N6O/c1-15-6-3-4-8-18(15)25-20-17-12-27(16-7-5-10-22-11-9-16)19(28)13-26(2)21(17)24-14-23-20/h14-16,18,22H,3-13H2,1-2H3,(H,23,24,25)
InChIKeyLRMKGWOHNYAFOR-UHFFFAOYSA-N
MW386.54 g/mol
LogP2.39
Rot. Bonds3

About 6-(azepan-4-yl)-9-methyl-4-[(2-methylcyclohexyl)amino]-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one

6-(azepan-4-yl)-9-methyl-4-[(2-methylcyclohexyl)amino]-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one (PubChem CID 134789371) has the molecular formula C21H34N6O and a molecular weight of 386.54 g/mol. Its IUPAC name is 6-(azepan-4-yl)-9-methyl-4-[(2-methylcyclohexyl)amino]-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one.

Molecular Properties

Compound Name6-(azepan-4-yl)-9-methyl-4-[(2-methylcyclohexyl)amino]-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
PubChem CID134789371
Molecular FormulaC21H34N6O
Molecular Weight386.54 g/mol
Exact Mass386.28
IUPAC Name6-(azepan-4-yl)-9-methyl-4-[(2-methylcyclohexyl)amino]-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
SMILESCC1CCCCC1Nc1ncnc2c1CN(C1CCCNCC1)C(=O)CN2C
InChIInChI=1S/C21H34N6O/c1-15-6-3-4-8-18(15)25-20-17-12-27(16-7-5-10-22-11-9-16)19(28)13-26(2)21(17)24-14-23-20/h14-16,18,22H,3-13H2,1-2H3,(H,23,24,25)
InChIKeyLRMKGWOHNYAFOR-UHFFFAOYSA-N
XLogP2.39
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.54
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(azepan-4-yl)-9-methyl-4-[(2-methylcyclohexyl)amino]-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one?
The IUPAC name of 6-(azepan-4-yl)-9-methyl-4-[(2-methylcyclohexyl)amino]-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one (CID 134789371) is 6-(azepan-4-yl)-9-methyl-4-[(2-methylcyclohexyl)amino]-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one.
What is the SMILES notation for 6-(azepan-4-yl)-9-methyl-4-[(2-methylcyclohexyl)amino]-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one?
The canonical SMILES for 6-(azepan-4-yl)-9-methyl-4-[(2-methylcyclohexyl)amino]-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one is CC1CCCCC1Nc1ncnc2c1CN(C1CCCNCC1)C(=O)CN2C.
What is the InChIKey of 6-(azepan-4-yl)-9-methyl-4-[(2-methylcyclohexyl)amino]-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one?
The InChIKey is LRMKGWOHNYAFOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N6O/c1-15-6-3-4-8-18(15)25-20-17-12-27(16-7-5-10-22-11-9-16)19(28)13-26(2)21(17)24-14-23-20/h14-16,18,22H,3-13H2,1-2H3,(H,23,24,25).
What are the key properties of 6-(azepan-4-yl)-9-methyl-4-[(2-methylcyclohexyl)amino]-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one?
6-(azepan-4-yl)-9-methyl-4-[(2-methylcyclohexyl)amino]-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one has a molecular weight of 386.54 g/mol, XLogP of 2.39, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(azepan-4-yl)-9-methyl-4-[(2-methylcyclohexyl)amino]-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one is sourced from PubChem (CID 134789371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).