2-(1-ethoxy-4,4-dimethylcyclohexyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one

C16H25N3O2 — CID 136941334

IUPAC2-(1-ethoxy-4,4-dimethylcyclohexyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one
SMILESCCOC1(c2nc3c(c(=O)[nH]2)CNC3)CCC(C)(C)CC1
InChIInChI=1S/C16H25N3O2/c1-4-21-16(7-5-15(2,3)6-8-16)14-18-12-10-17-9-11(12)13(20)19-14/h17H,4-10H2,1-3H3,(H,18,19,20)
InChIKeyBVBNTPDUWUNISW-UHFFFAOYSA-N
MW291.40 g/mol
LogP2.21
Rot. Bonds3

About 2-(1-ethoxy-4,4-dimethylcyclohexyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one

2-(1-ethoxy-4,4-dimethylcyclohexyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one (PubChem CID 136941334) has the molecular formula C16H25N3O2 and a molecular weight of 291.40 g/mol. Its IUPAC name is 2-(1-ethoxy-4,4-dimethylcyclohexyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(1-ethoxy-4,4-dimethylcyclohexyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one
PubChem CID136941334
Molecular FormulaC16H25N3O2
Molecular Weight291.40 g/mol
Exact Mass291.19
IUPAC Name2-(1-ethoxy-4,4-dimethylcyclohexyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one
SMILESCCOC1(c2nc3c(c(=O)[nH]2)CNC3)CCC(C)(C)CC1
InChIInChI=1S/C16H25N3O2/c1-4-21-16(7-5-15(2,3)6-8-16)14-18-12-10-17-9-11(12)13(20)19-14/h17H,4-10H2,1-3H3,(H,18,19,20)
InChIKeyBVBNTPDUWUNISW-UHFFFAOYSA-N
XLogP2.21
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.40
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-(aminomethyl)-2-(1-ethoxy-4,4-dimethylcyclohexyl)-1H-pyrimidin-6-one
CID 116782620
2-(1-ethoxy-4-methylcyclohexyl)-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one
CID 136941105
2-(1-methoxy-4,4-dimethylcyclohexyl)-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one
CID 136941131
2-(2-Methyloxan-2-yl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one
CID 136941262
2-[Cyclohexyl(ethoxy)methyl]-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one
CID 136941268
2-(1-Ethoxycycloheptyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one
CID 136941269
2-(1-Methoxycyclopentyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one
CID 136941297
2-(1-Methoxy-4-methylcyclohexyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one
CID 136941300
2-(1-Methoxy-3-methylcyclohexyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one
CID 136941333
2-(1-Methoxycycloheptyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one
CID 136941339
2-(1-Methoxy-4,4-dimethylcyclohexyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one
CID 136941365
2-(1-Ethoxycyclohexyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one
CID 136941369

Frequently Asked Questions

What is the IUPAC name of 2-(1-ethoxy-4,4-dimethylcyclohexyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one?
The IUPAC name of 2-(1-ethoxy-4,4-dimethylcyclohexyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one (CID 136941334) is 2-(1-ethoxy-4,4-dimethylcyclohexyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 2-(1-ethoxy-4,4-dimethylcyclohexyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one?
The canonical SMILES for 2-(1-ethoxy-4,4-dimethylcyclohexyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one is CCOC1(c2nc3c(c(=O)[nH]2)CNC3)CCC(C)(C)CC1.
What is the InChIKey of 2-(1-ethoxy-4,4-dimethylcyclohexyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one?
The InChIKey is BVBNTPDUWUNISW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2/c1-4-21-16(7-5-15(2,3)6-8-16)14-18-12-10-17-9-11(12)13(20)19-14/h17H,4-10H2,1-3H3,(H,18,19,20).
What are the key properties of 2-(1-ethoxy-4,4-dimethylcyclohexyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one?
2-(1-ethoxy-4,4-dimethylcyclohexyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one has a molecular weight of 291.40 g/mol, XLogP of 2.21, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethoxy-4,4-dimethylcyclohexyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 136941334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).