7-acetyl-3-[(4,4-dimethylcyclohexyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one

C18H27N3O2 — CID 128965207

IUPAC7-acetyl-3-[(4,4-dimethylcyclohexyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
SMILESCC(=O)N1CCc2c(ncn(CC3CCC(C)(C)CC3)c2=O)C1
InChIInChI=1S/C18H27N3O2/c1-13(22)20-9-6-15-16(11-20)19-12-21(17(15)23)10-14-4-7-18(2,3)8-5-14/h12,14H,4-11H2,1-3H3
InChIKeyAONUBTNPCCBAHK-UHFFFAOYSA-N
MW317.43 g/mol
LogP2.36
Rot. Bonds2

About 7-acetyl-3-[(4,4-dimethylcyclohexyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one

7-acetyl-3-[(4,4-dimethylcyclohexyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one (PubChem CID 128965207) has the molecular formula C18H27N3O2 and a molecular weight of 317.43 g/mol. Its IUPAC name is 7-acetyl-3-[(4,4-dimethylcyclohexyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-acetyl-3-[(4,4-dimethylcyclohexyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
PubChem CID128965207
Molecular FormulaC18H27N3O2
Molecular Weight317.43 g/mol
Exact Mass317.21
IUPAC Name7-acetyl-3-[(4,4-dimethylcyclohexyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one
SMILESCC(=O)N1CCc2c(ncn(CC3CCC(C)(C)CC3)c2=O)C1
InChIInChI=1S/C18H27N3O2/c1-13(22)20-9-6-15-16(11-20)19-12-21(17(15)23)10-14-4-7-18(2,3)8-5-14/h12,14H,4-11H2,1-3H3
InChIKeyAONUBTNPCCBAHK-UHFFFAOYSA-N
XLogP2.36
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-acetyl-3-[(4,4-dimethylcyclohexyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 7-acetyl-3-[(4,4-dimethylcyclohexyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one (CID 128965207) is 7-acetyl-3-[(4,4-dimethylcyclohexyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 7-acetyl-3-[(4,4-dimethylcyclohexyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 7-acetyl-3-[(4,4-dimethylcyclohexyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one is CC(=O)N1CCc2c(ncn(CC3CCC(C)(C)CC3)c2=O)C1.
What is the InChIKey of 7-acetyl-3-[(4,4-dimethylcyclohexyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?
The InChIKey is AONUBTNPCCBAHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O2/c1-13(22)20-9-6-15-16(11-20)19-12-21(17(15)23)10-14-4-7-18(2,3)8-5-14/h12,14H,4-11H2,1-3H3.
What are the key properties of 7-acetyl-3-[(4,4-dimethylcyclohexyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one?
7-acetyl-3-[(4,4-dimethylcyclohexyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one has a molecular weight of 317.43 g/mol, XLogP of 2.36, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-acetyl-3-[(4,4-dimethylcyclohexyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 128965207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).