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

C19H17ClN4O2 — CID 136681202

IUPAC7-[(5-chloro-2-hydroxyphenyl)methyl]-2-pyridin-4-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(-c2ccncc2)nc2c1CCN(Cc1cc(Cl)ccc1O)C2
InChIInChI=1S/C19H17ClN4O2/c20-14-1-2-17(25)13(9-14)10-24-8-5-15-16(11-24)22-18(23-19(15)26)12-3-6-21-7-4-12/h1-4,6-7,9,25H,5,8,10-11H2,(H,22,23,26)
InChIKeyBUUWNXVUNVFINS-UHFFFAOYSA-N
MW368.82 g/mol
LogP2.75
Rot. Bonds3

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

7-[(5-chloro-2-hydroxyphenyl)methyl]-2-pyridin-4-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 136681202) has the molecular formula C19H17ClN4O2 and a molecular weight of 368.82 g/mol. Its IUPAC name is 7-[(5-chloro-2-hydroxyphenyl)methyl]-2-pyridin-4-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-[(5-chloro-2-hydroxyphenyl)methyl]-2-pyridin-4-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID136681202
Molecular FormulaC19H17ClN4O2
Molecular Weight368.82 g/mol
Exact Mass368.10
IUPAC Name7-[(5-chloro-2-hydroxyphenyl)methyl]-2-pyridin-4-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(-c2ccncc2)nc2c1CCN(Cc1cc(Cl)ccc1O)C2
InChIInChI=1S/C19H17ClN4O2/c20-14-1-2-17(25)13(9-14)10-24-8-5-15-16(11-24)22-18(23-19(15)26)12-3-6-21-7-4-12/h1-4,6-7,9,25H,5,8,10-11H2,(H,22,23,26)
InChIKeyBUUWNXVUNVFINS-UHFFFAOYSA-N
XLogP2.75
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.82
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

7-[(2-chloro-4-hydroxyphenyl)methyl]-2-pyridin-4-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864248
7-[(3-fluoro-2-hydroxyphenyl)methyl]-2-pyridin-4-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865745
7-[(2,5-dichlorophenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135863799
7-[(2-fluoro-5-methoxyphenyl)methyl]-2-pyridin-4-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864568
7-[(2,5-dimethylphenyl)methyl]-2-pyridin-4-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135863928
7-[(3-chloro-5-fluoro-2-hydroxyphenyl)methyl]-2-(4-chlorophenyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865499
2-(4-methylphenyl)-7-[(2,4,5-trihydroxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135863532
2-(4-chlorophenyl)-7-[(2-ethylphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864441
7-[(2-chloro-3-hydroxyphenyl)methyl]-2-pyridin-3-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864189
2-pyrimidin-5-yl-7-[(2,3,4-trihydroxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135920282
2-pyridin-4-yl-7-[(4-pyrrolidin-1-ylphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136681205
7-[(2-chloro-3,6-difluorophenyl)methyl]-2-(4-chlorophenyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864141

Frequently Asked Questions

What is the IUPAC name of 7-[(5-chloro-2-hydroxyphenyl)methyl]-2-pyridin-4-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 7-[(5-chloro-2-hydroxyphenyl)methyl]-2-pyridin-4-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 136681202) is 7-[(5-chloro-2-hydroxyphenyl)methyl]-2-pyridin-4-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 7-[(5-chloro-2-hydroxyphenyl)methyl]-2-pyridin-4-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 7-[(5-chloro-2-hydroxyphenyl)methyl]-2-pyridin-4-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is O=c1[nH]c(-c2ccncc2)nc2c1CCN(Cc1cc(Cl)ccc1O)C2.
What is the InChIKey of 7-[(5-chloro-2-hydroxyphenyl)methyl]-2-pyridin-4-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is BUUWNXVUNVFINS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN4O2/c20-14-1-2-17(25)13(9-14)10-24-8-5-15-16(11-24)22-18(23-19(15)26)12-3-6-21-7-4-12/h1-4,6-7,9,25H,5,8,10-11H2,(H,22,23,26).
What are the key properties of 7-[(5-chloro-2-hydroxyphenyl)methyl]-2-pyridin-4-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
7-[(5-chloro-2-hydroxyphenyl)methyl]-2-pyridin-4-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 368.82 g/mol, XLogP of 2.75, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(5-chloro-2-hydroxyphenyl)methyl]-2-pyridin-4-yl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 136681202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).