7-[(2,5-dimethylphenyl)methyl]-2-pyridin-4-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

C21H22N4O — CID 135863928

IUPAC7-[(2,5-dimethylphenyl)methyl]-2-pyridin-4-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCc1ccc(C)c(CN2CCc3c(nc(-c4ccncc4)[nH]c3=O)C2)c1
InChIInChI=1S/C21H22N4O/c1-14-3-4-15(2)17(11-14)12-25-10-7-18-19(13-25)23-20(24-21(18)26)16-5-8-22-9-6-16/h3-6,8-9,11H,7,10,12-13H2,1-2H3,(H,23,24,26)
InChIKeyNCHIWRIHMBVFIN-UHFFFAOYSA-N
MW346.43 g/mol
LogP3.01
Rot. Bonds3

About 7-[(2,5-dimethylphenyl)methyl]-2-pyridin-4-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

7-[(2,5-dimethylphenyl)methyl]-2-pyridin-4-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 135863928) has the molecular formula C21H22N4O and a molecular weight of 346.43 g/mol. Its IUPAC name is 7-[(2,5-dimethylphenyl)methyl]-2-pyridin-4-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-[(2,5-dimethylphenyl)methyl]-2-pyridin-4-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID135863928
Molecular FormulaC21H22N4O
Molecular Weight346.43 g/mol
Exact Mass346.18
IUPAC Name7-[(2,5-dimethylphenyl)methyl]-2-pyridin-4-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCc1ccc(C)c(CN2CCc3c(nc(-c4ccncc4)[nH]c3=O)C2)c1
InChIInChI=1S/C21H22N4O/c1-14-3-4-15(2)17(11-14)12-25-10-7-18-19(13-25)23-20(24-21(18)26)16-5-8-22-9-6-16/h3-6,8-9,11H,7,10,12-13H2,1-2H3,(H,23,24,26)
InChIKeyNCHIWRIHMBVFIN-UHFFFAOYSA-N
XLogP3.01
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-[(2-bromo-4-methylphenyl)methyl]-2-pyridin-4-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135917374
2-(4-methylphenyl)-7-[(2,4,5-trihydroxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135863532
7-[(2,5-dimethylphenyl)methyl]-2-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135863914
7-[(2-bromo-4-methylphenyl)methyl]-2-phenyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864087
7-[(2-chloro-4-hydroxyphenyl)methyl]-2-pyridin-4-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864248
7-[(5-chloro-2-hydroxyphenyl)methyl]-2-pyridin-4-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136681202
7-[(2-fluoro-5-methoxyphenyl)methyl]-2-pyridin-4-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864568
2-(4-methylphenyl)-7-[(2,4,5-trimethoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135863552
2-(4-methylphenyl)-7-[(3,4,5-trifluorophenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864951
2-(4-methylphenyl)-7-[(3-methyl-2-pyridinyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135866432
7-(1-benzothiophen-2-ylmethyl)-2-pyridin-4-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135866908
7-[(3-fluoro-2-hydroxyphenyl)methyl]-2-pyridin-4-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865745

Frequently Asked Questions

What is the IUPAC name of 7-[(2,5-dimethylphenyl)methyl]-2-pyridin-4-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 7-[(2,5-dimethylphenyl)methyl]-2-pyridin-4-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 135863928) is 7-[(2,5-dimethylphenyl)methyl]-2-pyridin-4-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 7-[(2,5-dimethylphenyl)methyl]-2-pyridin-4-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 7-[(2,5-dimethylphenyl)methyl]-2-pyridin-4-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is Cc1ccc(C)c(CN2CCc3c(nc(-c4ccncc4)[nH]c3=O)C2)c1.
What is the InChIKey of 7-[(2,5-dimethylphenyl)methyl]-2-pyridin-4-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is NCHIWRIHMBVFIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O/c1-14-3-4-15(2)17(11-14)12-25-10-7-18-19(13-25)23-20(24-21(18)26)16-5-8-22-9-6-16/h3-6,8-9,11H,7,10,12-13H2,1-2H3,(H,23,24,26).
What are the key properties of 7-[(2,5-dimethylphenyl)methyl]-2-pyridin-4-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
7-[(2,5-dimethylphenyl)methyl]-2-pyridin-4-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 346.43 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2,5-dimethylphenyl)methyl]-2-pyridin-4-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 135863928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).