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

C15H23N3O2 — CID 136941269

IUPAC2-(1-ethoxycycloheptyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one
SMILESCCOC1(c2nc3c(c(=O)[nH]2)CNC3)CCCCCC1
InChIInChI=1S/C15H23N3O2/c1-2-20-15(7-5-3-4-6-8-15)14-17-12-10-16-9-11(12)13(19)18-14/h16H,2-10H2,1H3,(H,17,18,19)
InChIKeyMYPIRSRSOOPHKZ-UHFFFAOYSA-N
MW277.37 g/mol
LogP1.96
Rot. Bonds3

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

2-(1-ethoxycycloheptyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one (PubChem CID 136941269) has the molecular formula C15H23N3O2 and a molecular weight of 277.37 g/mol. Its IUPAC name is 2-(1-ethoxycycloheptyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(1-ethoxycycloheptyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one
PubChem CID136941269
Molecular FormulaC15H23N3O2
Molecular Weight277.37 g/mol
Exact Mass277.18
IUPAC Name2-(1-ethoxycycloheptyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one
SMILESCCOC1(c2nc3c(c(=O)[nH]2)CNC3)CCCCCC1
InChIInChI=1S/C15H23N3O2/c1-2-20-15(7-5-3-4-6-8-15)14-17-12-10-16-9-11(12)13(19)18-14/h16H,2-10H2,1H3,(H,17,18,19)
InChIKeyMYPIRSRSOOPHKZ-UHFFFAOYSA-N
XLogP1.96
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-(aminomethyl)-2-(1-ethoxycycloheptyl)-1H-pyrimidin-6-one
CID 116782623
2-tert-butyl-4-methyl-5-(1-oxa-4-azaspiro[5.6]dodecane-4-carbonyl)-1H-pyrimidin-6-one
CID 136515345
2-(1-methoxycycloheptyl)-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one
CID 136941104
2-(1-ethoxycycloheptyl)-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one
CID 136941132
2-(4-Ethoxyoxan-4-yl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one
CID 136941247
2-(2-Methyloxan-2-yl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one
CID 136941262
2-(3-Ethoxypentan-3-yl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one
CID 136941266
2-[Cyclohexyl(ethoxy)methyl]-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one
CID 136941268
2-(1-Methoxycyclopentyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one
CID 136941297
2-(4-Methoxyoxan-4-yl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one
CID 136941299
2-(1-Methoxy-4-methylcyclohexyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one
CID 136941300
2-(2-Methyloxolan-2-yl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one
CID 136941326

Frequently Asked Questions

What is the IUPAC name of 2-(1-ethoxycycloheptyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one?
The IUPAC name of 2-(1-ethoxycycloheptyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one (CID 136941269) is 2-(1-ethoxycycloheptyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 2-(1-ethoxycycloheptyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one?
The canonical SMILES for 2-(1-ethoxycycloheptyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one is CCOC1(c2nc3c(c(=O)[nH]2)CNC3)CCCCCC1.
What is the InChIKey of 2-(1-ethoxycycloheptyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one?
The InChIKey is MYPIRSRSOOPHKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2/c1-2-20-15(7-5-3-4-6-8-15)14-17-12-10-16-9-11(12)13(19)18-14/h16H,2-10H2,1H3,(H,17,18,19).
What are the key properties of 2-(1-ethoxycycloheptyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one?
2-(1-ethoxycycloheptyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one has a molecular weight of 277.37 g/mol, XLogP of 1.96, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethoxycycloheptyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 136941269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).