2-(1-methoxy-4,4-dimethylcyclohexyl)-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one

C16H25N3O2 — CID 136941131

IUPAC2-(1-methoxy-4,4-dimethylcyclohexyl)-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one
SMILESCOC1(c2nc3c(c(=O)[nH]2)CNCC3)CCC(C)(C)CC1
InChIInChI=1S/C16H25N3O2/c1-15(2)5-7-16(21-3,8-6-15)14-18-12-4-9-17-10-11(12)13(20)19-14/h17H,4-10H2,1-3H3,(H,18,19,20)
InChIKeyRXNYDQZZFDHNDH-UHFFFAOYSA-N
MW291.40 g/mol
LogP1.86
Rot. Bonds2

About 2-(1-methoxy-4,4-dimethylcyclohexyl)-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one

2-(1-methoxy-4,4-dimethylcyclohexyl)-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one (PubChem CID 136941131) has the molecular formula C16H25N3O2 and a molecular weight of 291.40 g/mol. Its IUPAC name is 2-(1-methoxy-4,4-dimethylcyclohexyl)-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(1-methoxy-4,4-dimethylcyclohexyl)-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one
PubChem CID136941131
Molecular FormulaC16H25N3O2
Molecular Weight291.40 g/mol
Exact Mass291.19
IUPAC Name2-(1-methoxy-4,4-dimethylcyclohexyl)-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one
SMILESCOC1(c2nc3c(c(=O)[nH]2)CNCC3)CCC(C)(C)CC1
InChIInChI=1S/C16H25N3O2/c1-15(2)5-7-16(21-3,8-6-15)14-18-12-4-9-17-10-11(12)13(20)19-14/h17H,4-10H2,1-3H3,(H,18,19,20)
InChIKeyRXNYDQZZFDHNDH-UHFFFAOYSA-N
XLogP1.86
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.40
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-(1-methoxy-4,4-dimethylcyclohexyl)-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one with MolForge

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Related Compounds

2-(1-ethoxycyclopentyl)-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one
CID 136941032
2-(1-methoxy-4-methylcyclohexyl)-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one
CID 136941084
2-(1-methoxycycloheptyl)-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one
CID 136941104
2-(1-ethoxy-4-methylcyclohexyl)-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one
CID 136941105
2-(2-methyloxan-2-yl)-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one
CID 136941127
2-(1-ethoxycycloheptyl)-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one
CID 136941132
2-[cyclohexyl(methoxy)methyl]-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one
CID 136941133
2-(1-ethoxycyclohexyl)-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one
CID 136941136
2-(1-methoxycyclopentyl)-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one
CID 136941159
2-(1-methoxycyclohexyl)-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one
CID 136941161
2-(1-ethoxy-3-methylcyclohexyl)-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one
CID 136941165
2-[cyclohexyl(ethoxy)methyl]-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one
CID 136941196

Frequently Asked Questions

What is the IUPAC name of 2-(1-methoxy-4,4-dimethylcyclohexyl)-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 2-(1-methoxy-4,4-dimethylcyclohexyl)-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one (CID 136941131) is 2-(1-methoxy-4,4-dimethylcyclohexyl)-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-(1-methoxy-4,4-dimethylcyclohexyl)-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 2-(1-methoxy-4,4-dimethylcyclohexyl)-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one is COC1(c2nc3c(c(=O)[nH]2)CNCC3)CCC(C)(C)CC1.
What is the InChIKey of 2-(1-methoxy-4,4-dimethylcyclohexyl)-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one?
The InChIKey is RXNYDQZZFDHNDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2/c1-15(2)5-7-16(21-3,8-6-15)14-18-12-4-9-17-10-11(12)13(20)19-14/h17H,4-10H2,1-3H3,(H,18,19,20).
What are the key properties of 2-(1-methoxy-4,4-dimethylcyclohexyl)-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one?
2-(1-methoxy-4,4-dimethylcyclohexyl)-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one has a molecular weight of 291.40 g/mol, XLogP of 1.86, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methoxy-4,4-dimethylcyclohexyl)-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 136941131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).