6-chloro-3H-pyrido[3,4-d]pyrimidin-4-one

C7H4ClN3O — CID 135480525

IUPAC6-chloro-3H-pyrido[3,4-d]pyrimidin-4-one
SMILESO=c1[nH]cnc2cnc(Cl)cc12
InChIInChI=1S/C7H4ClN3O/c8-6-1-4-5(2-9-6)10-3-11-7(4)12/h1-3H,(H,10,11,12)
InChIKeyBBPUOYYUBFLNML-UHFFFAOYSA-N
MW181.58 g/mol
LogP0.97
Rot. Bonds

About 6-chloro-3H-pyrido[3,4-d]pyrimidin-4-one

6-chloro-3H-pyrido[3,4-d]pyrimidin-4-one (PubChem CID 135480525) has the molecular formula C7H4ClN3O and a molecular weight of 181.58 g/mol. Its IUPAC name is 6-chloro-3H-pyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-chloro-3H-pyrido[3,4-d]pyrimidin-4-one
PubChem CID135480525
Molecular FormulaC7H4ClN3O
Molecular Weight181.58 g/mol
Exact Mass181.00
IUPAC Name6-chloro-3H-pyrido[3,4-d]pyrimidin-4-one
SMILESO=c1[nH]cnc2cnc(Cl)cc12
InChIInChI=1S/C7H4ClN3O/c8-6-1-4-5(2-9-6)10-3-11-7(4)12/h1-3H,(H,10,11,12)
InChIKeyBBPUOYYUBFLNML-UHFFFAOYSA-N
XLogP0.97
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.58
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

7-chloro-6-iodo-3H-quinazolin-4-one
CID 136641881
4,6-dichloro-2H-2,7-naphthyridin-1-one
CID 134830487
7-fluoro-3H-pyrido[4,3-d]pyrimidin-4-one
CID 135456619
6,7-dichloro-3H-pyrido[2,3-d]pyrimidin-4-one
CID 172684386
CID 157046909
CID 157046909
6-phenyl-3H-quinazolin-4-one
CID 135741302
7-chloro-6-methyl-3H-pyrido[2,3-d]pyrimidin-4-one
CID 137292826
methane;3H-quinazolin-4-one
CID 143348425
ethane;6-ethyl-3H-quinazolin-4-one
CID 143716071
7-methoxy-6-methyl-3H-quinazolin-4-one
CID 135980182
ethane;7-methyl-3H-quinazolin-4-one
CID 143636831
8-oxo-7H-[1,3]thiazolo[4,5-g]quinazoline-2-carbonitrile
CID 136726272

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3H-pyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 6-chloro-3H-pyrido[3,4-d]pyrimidin-4-one (CID 135480525) is 6-chloro-3H-pyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 6-chloro-3H-pyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 6-chloro-3H-pyrido[3,4-d]pyrimidin-4-one is O=c1[nH]cnc2cnc(Cl)cc12.
What is the InChIKey of 6-chloro-3H-pyrido[3,4-d]pyrimidin-4-one?
The InChIKey is BBPUOYYUBFLNML-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4ClN3O/c8-6-1-4-5(2-9-6)10-3-11-7(4)12/h1-3H,(H,10,11,12).
What are the key properties of 6-chloro-3H-pyrido[3,4-d]pyrimidin-4-one?
6-chloro-3H-pyrido[3,4-d]pyrimidin-4-one has a molecular weight of 181.58 g/mol, XLogP of 0.97, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3H-pyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 135480525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).