6-benzyl-2-(cyclohexylmethylamino)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C21H28N4O — CID 177382997

IUPAC6-benzyl-2-(cyclohexylmethylamino)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(NCC2CCCCC2)nc2c1CN(Cc1ccccc1)CC2
InChIInChI=1S/C21H28N4O/c26-20-18-15-25(14-17-9-5-2-6-10-17)12-11-19(18)23-21(24-20)22-13-16-7-3-1-4-8-16/h2,5-6,9-10,16H,1,3-4,7-8,11-15H2,(H2,22,23,24,26)
InChIKeyOFPRTLVAEZLHFV-UHFFFAOYSA-N
MW352.48 g/mol
LogP3.32
Rot. Bonds5

About 6-benzyl-2-(cyclohexylmethylamino)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

6-benzyl-2-(cyclohexylmethylamino)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 177382997) has the molecular formula C21H28N4O and a molecular weight of 352.48 g/mol. Its IUPAC name is 6-benzyl-2-(cyclohexylmethylamino)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-benzyl-2-(cyclohexylmethylamino)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID177382997
Molecular FormulaC21H28N4O
Molecular Weight352.48 g/mol
Exact Mass352.23
IUPAC Name6-benzyl-2-(cyclohexylmethylamino)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(NCC2CCCCC2)nc2c1CN(Cc1ccccc1)CC2
InChIInChI=1S/C21H28N4O/c26-20-18-15-25(14-17-9-5-2-6-10-17)12-11-19(18)23-21(24-20)22-13-16-7-3-1-4-8-16/h2,5-6,9-10,16H,1,3-4,7-8,11-15H2,(H2,22,23,24,26)
InChIKeyOFPRTLVAEZLHFV-UHFFFAOYSA-N
XLogP3.32
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-Methyl-2-[(phenylmethyl)amino]-4(3H)-pyrimidinone
CID 135421723
2-(Benzylamino)-6-(4-methylphenyl)-4-pyrimidinol
CID 135459328
2-(4-Benzylpiperazin-1-yl)-4-hydroxy-6-phenylpyrimidine-5-carbonitrile
CID 135577790
4-Hydroxy-2-(4-methylpiperidin-1-yl)-6-phenylpyrimidine-5-carbonitrile
CID 135497667
2-Amino-6-benzyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4(1H)-one
CID 135441852
11-Benzyl-5-[(2,4-difluorophenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one
CID 166161665
11-Benzyl-5-[(3-fluorophenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one
CID 166161671
11-Benzyl-5-[(4-methylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one
CID 166161681
11-Benzyl-5-[(4-fluorophenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one
CID 166161682
11-Benzyl-5-[(2-fluorophenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one
CID 166161702
11-Benzyl-5-[(3-methylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one
CID 166161704
11-Benzyl-5-(cyclohexylmethyl)-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),6-dien-8-one
CID 166161710

Frequently Asked Questions

What is the IUPAC name of 6-benzyl-2-(cyclohexylmethylamino)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 6-benzyl-2-(cyclohexylmethylamino)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 177382997) is 6-benzyl-2-(cyclohexylmethylamino)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-benzyl-2-(cyclohexylmethylamino)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 6-benzyl-2-(cyclohexylmethylamino)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is O=c1[nH]c(NCC2CCCCC2)nc2c1CN(Cc1ccccc1)CC2.
What is the InChIKey of 6-benzyl-2-(cyclohexylmethylamino)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is OFPRTLVAEZLHFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O/c26-20-18-15-25(14-17-9-5-2-6-10-17)12-11-19(18)23-21(24-20)22-13-16-7-3-1-4-8-16/h2,5-6,9-10,16H,1,3-4,7-8,11-15H2,(H2,22,23,24,26).
What are the key properties of 6-benzyl-2-(cyclohexylmethylamino)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
6-benzyl-2-(cyclohexylmethylamino)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 352.48 g/mol, XLogP of 3.32, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-2-(cyclohexylmethylamino)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 177382997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).