2-methyl-7-phosphanyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

C8H12N3OP — CID 137223582

IUPAC2-methyl-7-phosphanyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCc1nc2c(c(=O)[nH]1)CCN(P)C2
InChIInChI=1S/C8H12N3OP/c1-5-9-7-4-11(13)3-2-6(7)8(12)10-5/h2-4,13H2,1H3,(H,9,10,12)
InChIKeyTTZOUHYDOLNVED-UHFFFAOYSA-N
MW197.18 g/mol
LogP0.23
Rot. Bonds

About 2-methyl-7-phosphanyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

2-methyl-7-phosphanyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 137223582) has the molecular formula C8H12N3OP and a molecular weight of 197.18 g/mol. Its IUPAC name is 2-methyl-7-phosphanyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-methyl-7-phosphanyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID137223582
Molecular FormulaC8H12N3OP
Molecular Weight197.18 g/mol
Exact Mass197.07
IUPAC Name2-methyl-7-phosphanyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCc1nc2c(c(=O)[nH]1)CCN(P)C2
InChIInChI=1S/C8H12N3OP/c1-5-9-7-4-11(13)3-2-6(7)8(12)10-5/h2-4,13H2,1H3,(H,9,10,12)
InChIKeyTTZOUHYDOLNVED-UHFFFAOYSA-N
XLogP0.23
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.18
LogP ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2-methyl-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one
CID 135975246
2-methyl-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one
CID 135741595
2-methyl-7-(pyridin-3-ylmethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135867243
2-methyl-7-[(2-methylsulfanylphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864862
7-[(2-chloro-6-methylphenyl)methyl]-2-methyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864323
2-methyl-7-[(2,3,4-trimethoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135920309
7-[(3-chloro-4-fluorophenyl)methyl]-2-methyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865381
7-(bicyclo[4.1.0]heptane-7-carbonyl)-2-methyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
CID 136816185
7-[2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]acetyl]-2-methyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136948029
(3aR,7aR)-2-[3-(2-methyl-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-7-yl)-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 136828970
2-methyl-7-[(2-phenyl-1H-indol-3-yl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135866363
2-methyl-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one;hydrochloride
CID 136666284

Frequently Asked Questions

What is the IUPAC name of 2-methyl-7-phosphanyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 2-methyl-7-phosphanyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 137223582) is 2-methyl-7-phosphanyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 2-methyl-7-phosphanyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 2-methyl-7-phosphanyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is Cc1nc2c(c(=O)[nH]1)CCN(P)C2.
What is the InChIKey of 2-methyl-7-phosphanyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is TTZOUHYDOLNVED-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N3OP/c1-5-9-7-4-11(13)3-2-6(7)8(12)10-5/h2-4,13H2,1H3,(H,9,10,12).
What are the key properties of 2-methyl-7-phosphanyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
2-methyl-7-phosphanyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 197.18 g/mol, XLogP of 0.23, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-7-phosphanyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 137223582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).