2-pentan-3-yl-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one

C14H22N2O — CID 135975209

IUPAC2-pentan-3-yl-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one
SMILESCCC(CC)c1nc2c(c(=O)[nH]1)CCCCC2
InChIInChI=1S/C14H22N2O/c1-3-10(4-2)13-15-12-9-7-5-6-8-11(12)14(17)16-13/h10H,3-9H2,1-2H3,(H,15,16,17)
InChIKeyQYPYKSPOTORWDE-UHFFFAOYSA-N
MW234.34 g/mol
LogP2.94
Rot. Bonds3

About 2-pentan-3-yl-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one

2-pentan-3-yl-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one (PubChem CID 135975209) has the molecular formula C14H22N2O and a molecular weight of 234.34 g/mol. Its IUPAC name is 2-pentan-3-yl-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one.

Molecular Properties

Compound Name2-pentan-3-yl-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one
PubChem CID135975209
Molecular FormulaC14H22N2O
Molecular Weight234.34 g/mol
Exact Mass234.17
IUPAC Name2-pentan-3-yl-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one
SMILESCCC(CC)c1nc2c(c(=O)[nH]1)CCCCC2
InChIInChI=1S/C14H22N2O/c1-3-10(4-2)13-15-12-9-7-5-6-8-11(12)14(17)16-13/h10H,3-9H2,1-2H3,(H,15,16,17)
InChIKeyQYPYKSPOTORWDE-UHFFFAOYSA-N
XLogP2.94
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-pentan-3-yl-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one?
The IUPAC name of 2-pentan-3-yl-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one (CID 135975209) is 2-pentan-3-yl-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one.
What is the SMILES notation for 2-pentan-3-yl-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one?
The canonical SMILES for 2-pentan-3-yl-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one is CCC(CC)c1nc2c(c(=O)[nH]1)CCCCC2.
What is the InChIKey of 2-pentan-3-yl-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one?
The InChIKey is QYPYKSPOTORWDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O/c1-3-10(4-2)13-15-12-9-7-5-6-8-11(12)14(17)16-13/h10H,3-9H2,1-2H3,(H,15,16,17).
What are the key properties of 2-pentan-3-yl-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one?
2-pentan-3-yl-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one has a molecular weight of 234.34 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pentan-3-yl-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one is sourced from PubChem (CID 135975209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).