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

C14H15N3O — CID 135975277

IUPAC2-pyridin-4-yl-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one
SMILESO=c1[nH]c(-c2ccncc2)nc2c1CCCCC2
InChIInChI=1S/C14H15N3O/c18-14-11-4-2-1-3-5-12(11)16-13(17-14)10-6-8-15-9-7-10/h6-9H,1-5H2,(H,16,17,18)
InChIKeyXAXNDLAUXXSAOU-UHFFFAOYSA-N
MW241.29 g/mol
LogP2.10
Rot. Bonds1

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

2-pyridin-4-yl-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one (PubChem CID 135975277) has the molecular formula C14H15N3O and a molecular weight of 241.29 g/mol. Its IUPAC name is 2-pyridin-4-yl-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one.

Molecular Properties

Compound Name2-pyridin-4-yl-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one
PubChem CID135975277
Molecular FormulaC14H15N3O
Molecular Weight241.29 g/mol
Exact Mass241.12
IUPAC Name2-pyridin-4-yl-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one
SMILESO=c1[nH]c(-c2ccncc2)nc2c1CCCCC2
InChIInChI=1S/C14H15N3O/c18-14-11-4-2-1-3-5-12(11)16-13(17-14)10-6-8-15-9-7-10/h6-9H,1-5H2,(H,16,17,18)
InChIKeyXAXNDLAUXXSAOU-UHFFFAOYSA-N
XLogP2.10
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(furan-2-yl)-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one
CID 135975234
2-(3,4-dimethoxyphenyl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 135830947
7-(cyclopentylmethyl)-2-pyridin-4-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135866088
2-pyridin-4-yl-7-[(4-pyrrolidin-1-ylphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136681205
2-(2,4-dichlorophenyl)-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one
CID 135975344
2-(4-fluoro-3-methoxyphenyl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 136889662
2-(3-bromo-4-chlorophenyl)-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 136924208
2-pyridin-4-yl-6-(pyrimidin-5-ylmethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135944886
6-[(4-hydroxy-3,5-dimethylphenyl)methyl]-2-pyridin-4-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135919868
2-(2-methylfuran-3-yl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 136829190
2-(3-bromofuran-2-yl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 136965533
6-(2-phenylethyl)-2-pyridin-4-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 137309732

Frequently Asked Questions

What is the IUPAC name of 2-pyridin-4-yl-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one?
The IUPAC name of 2-pyridin-4-yl-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one (CID 135975277) is 2-pyridin-4-yl-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one.
What is the SMILES notation for 2-pyridin-4-yl-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one?
The canonical SMILES for 2-pyridin-4-yl-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one is O=c1[nH]c(-c2ccncc2)nc2c1CCCCC2.
What is the InChIKey of 2-pyridin-4-yl-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one?
The InChIKey is XAXNDLAUXXSAOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O/c18-14-11-4-2-1-3-5-12(11)16-13(17-14)10-6-8-15-9-7-10/h6-9H,1-5H2,(H,16,17,18).
What are the key properties of 2-pyridin-4-yl-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one?
2-pyridin-4-yl-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one has a molecular weight of 241.29 g/mol, XLogP of 2.10, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyridin-4-yl-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one is sourced from PubChem (CID 135975277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).