2-[(1S,5R)-3-bicyclo[3.1.0]hexanyl]-3-(4-chlorophenyl)pyrido[3,2-d]pyrimidin-4-one

C19H16ClN3O — CID 70962726

IUPAC2-[(1S,5R)-3-bicyclo[3.1.0]hexanyl]-3-(4-chlorophenyl)pyrido[3,2-d]pyrimidin-4-one
SMILESO=c1c2ncccc2nc(C2C[C@@H]3C[C@@H]3C2)n1-c1ccc(Cl)cc1
InChIInChI=1S/C19H16ClN3O/c20-14-3-5-15(6-4-14)23-18(13-9-11-8-12(11)10-13)22-16-2-1-7-21-17(16)19(23)24/h1-7,11-13H,8-10H2/t11-,12+,13?
InChIKeySHXUYKQHMUFVIG-FUNVUKJBSA-N
MW337.81 g/mol
LogP3.95
Rot. Bonds2

About 2-[(1S,5R)-3-bicyclo[3.1.0]hexanyl]-3-(4-chlorophenyl)pyrido[3,2-d]pyrimidin-4-one

2-[(1S,5R)-3-bicyclo[3.1.0]hexanyl]-3-(4-chlorophenyl)pyrido[3,2-d]pyrimidin-4-one (PubChem CID 70962726) has the molecular formula C19H16ClN3O and a molecular weight of 337.81 g/mol. Its IUPAC name is 2-[(1S,5R)-3-bicyclo[3.1.0]hexanyl]-3-(4-chlorophenyl)pyrido[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(1S,5R)-3-bicyclo[3.1.0]hexanyl]-3-(4-chlorophenyl)pyrido[3,2-d]pyrimidin-4-one
PubChem CID70962726
Molecular FormulaC19H16ClN3O
Molecular Weight337.81 g/mol
Exact Mass337.10
IUPAC Name2-[(1S,5R)-3-bicyclo[3.1.0]hexanyl]-3-(4-chlorophenyl)pyrido[3,2-d]pyrimidin-4-one
SMILESO=c1c2ncccc2nc(C2C[C@@H]3C[C@@H]3C2)n1-c1ccc(Cl)cc1
InChIInChI=1S/C19H16ClN3O/c20-14-3-5-15(6-4-14)23-18(13-9-11-8-12(11)10-13)22-16-2-1-7-21-17(16)19(23)24/h1-7,11-13H,8-10H2/t11-,12+,13?
InChIKeySHXUYKQHMUFVIG-FUNVUKJBSA-N
XLogP3.95
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.81
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,5R)-3-bicyclo[3.1.0]hexanyl]-3-(4-chlorophenyl)pyrido[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[(1S,5R)-3-bicyclo[3.1.0]hexanyl]-3-(4-chlorophenyl)pyrido[3,2-d]pyrimidin-4-one (CID 70962726) is 2-[(1S,5R)-3-bicyclo[3.1.0]hexanyl]-3-(4-chlorophenyl)pyrido[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(1S,5R)-3-bicyclo[3.1.0]hexanyl]-3-(4-chlorophenyl)pyrido[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[(1S,5R)-3-bicyclo[3.1.0]hexanyl]-3-(4-chlorophenyl)pyrido[3,2-d]pyrimidin-4-one is O=c1c2ncccc2nc(C2C[C@@H]3C[C@@H]3C2)n1-c1ccc(Cl)cc1.
What is the InChIKey of 2-[(1S,5R)-3-bicyclo[3.1.0]hexanyl]-3-(4-chlorophenyl)pyrido[3,2-d]pyrimidin-4-one?
The InChIKey is SHXUYKQHMUFVIG-FUNVUKJBSA-N. The full InChI is InChI=1S/C19H16ClN3O/c20-14-3-5-15(6-4-14)23-18(13-9-11-8-12(11)10-13)22-16-2-1-7-21-17(16)19(23)24/h1-7,11-13H,8-10H2/t11-,12+,13?.
What are the key properties of 2-[(1S,5R)-3-bicyclo[3.1.0]hexanyl]-3-(4-chlorophenyl)pyrido[3,2-d]pyrimidin-4-one?
2-[(1S,5R)-3-bicyclo[3.1.0]hexanyl]-3-(4-chlorophenyl)pyrido[3,2-d]pyrimidin-4-one has a molecular weight of 337.81 g/mol, XLogP of 3.95, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,5R)-3-bicyclo[3.1.0]hexanyl]-3-(4-chlorophenyl)pyrido[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 70962726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).