[4-(azepan-1-yl)-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-cyclohexylmethanone

C21H32N4O — CID 5260777

IUPAC[4-(azepan-1-yl)-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-cyclohexylmethanone
SMILESCc1nc2c(c(N3CCCCCC3)n1)CN(C(=O)C1CCCCC1)CC2
InChIInChI=1S/C21H32N4O/c1-16-22-19-11-14-25(21(26)17-9-5-4-6-10-17)15-18(19)20(23-16)24-12-7-2-3-8-13-24/h17H,2-15H2,1H3
InChIKeyAWEYUNQTKQLJEN-UHFFFAOYSA-N
MW356.51 g/mol
LogP3.63
Rot. Bonds2

About [4-(azepan-1-yl)-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-cyclohexylmethanone

[4-(azepan-1-yl)-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-cyclohexylmethanone (PubChem CID 5260777) has the molecular formula C21H32N4O and a molecular weight of 356.51 g/mol. Its IUPAC name is [4-(azepan-1-yl)-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-cyclohexylmethanone.

Molecular Properties

Compound Name[4-(azepan-1-yl)-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-cyclohexylmethanone
PubChem CID5260777
Molecular FormulaC21H32N4O
Molecular Weight356.51 g/mol
Exact Mass356.26
IUPAC Name[4-(azepan-1-yl)-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-cyclohexylmethanone
SMILESCc1nc2c(c(N3CCCCCC3)n1)CN(C(=O)C1CCCCC1)CC2
InChIInChI=1S/C21H32N4O/c1-16-22-19-11-14-25(21(26)17-9-5-4-6-10-17)15-18(19)20(23-16)24-12-7-2-3-8-13-24/h17H,2-15H2,1H3
InChIKeyAWEYUNQTKQLJEN-UHFFFAOYSA-N
XLogP3.63
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.51
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [4-(azepan-1-yl)-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-cyclohexylmethanone with MolForge

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Related Compounds

2-methyl-1-(2-methyl-4-piperidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)propan-1-one
CID 7261849
N,N,2-trimethyl-4-piperidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
CID 42786611
N-cyclohexyl-2-methyl-4-(4-methylpiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
CID 42788673
N-cyclohexyl-2-methyl-4-(4-methylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
CID 42788681
ethyl 4-(2-methyl-4-piperidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-4-oxobutanoate
CID 7347691
(4-tert-butylphenyl)-(2-methyl-4-piperidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methanone
CID 7216299
1-(2-methyl-4-piperidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)-2-phenylethanone
CID 42786598
(3,4-dichlorophenyl)-(2-methyl-4-piperidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methanone
CID 7481830
cyclobutyl-[2-(dimethylamino)-4-(4-hydroxypiperidin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone
CID 70773707
3,4-dihydro-1H-isoquinolin-2-yl-[1-(2-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperidin-4-yl]methanone
CID 171996071
N-(4-ethylphenyl)-2-methyl-4-piperidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
CID 7238756
[4-(azetidin-1-yl)-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-pyrrolidin-1-ylmethanone
CID 134410704

Frequently Asked Questions

What is the IUPAC name of [4-(azepan-1-yl)-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-cyclohexylmethanone?
The IUPAC name of [4-(azepan-1-yl)-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-cyclohexylmethanone (CID 5260777) is [4-(azepan-1-yl)-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-cyclohexylmethanone.
What is the SMILES notation for [4-(azepan-1-yl)-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-cyclohexylmethanone?
The canonical SMILES for [4-(azepan-1-yl)-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-cyclohexylmethanone is Cc1nc2c(c(N3CCCCCC3)n1)CN(C(=O)C1CCCCC1)CC2.
What is the InChIKey of [4-(azepan-1-yl)-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-cyclohexylmethanone?
The InChIKey is AWEYUNQTKQLJEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O/c1-16-22-19-11-14-25(21(26)17-9-5-4-6-10-17)15-18(19)20(23-16)24-12-7-2-3-8-13-24/h17H,2-15H2,1H3.
What are the key properties of [4-(azepan-1-yl)-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-cyclohexylmethanone?
[4-(azepan-1-yl)-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-cyclohexylmethanone has a molecular weight of 356.51 g/mol, XLogP of 3.63, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(azepan-1-yl)-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-cyclohexylmethanone is sourced from PubChem (CID 5260777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).