2-[(3-chlorophenyl)methyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-4-carboxylic acid

C15H14ClN3O2 — CID 114742936

IUPAC2-[(3-chlorophenyl)methyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-4-carboxylic acid
SMILESO=C(O)c1nc(Cc2cccc(Cl)c2)nc2c1CCNC2
InChIInChI=1S/C15H14ClN3O2/c16-10-3-1-2-9(6-10)7-13-18-12-8-17-5-4-11(12)14(19-13)15(20)21/h1-3,6,17H,4-5,7-8H2,(H,20,21)
InChIKeyBLADZMJQSFDHAE-UHFFFAOYSA-N
MW303.75 g/mol
LogP2.06
Rot. Bonds3

About 2-[(3-chlorophenyl)methyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-4-carboxylic acid

2-[(3-chlorophenyl)methyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-4-carboxylic acid (PubChem CID 114742936) has the molecular formula C15H14ClN3O2 and a molecular weight of 303.75 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-4-carboxylic acid
PubChem CID114742936
Molecular FormulaC15H14ClN3O2
Molecular Weight303.75 g/mol
Exact Mass303.08
IUPAC Name2-[(3-chlorophenyl)methyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-4-carboxylic acid
SMILESO=C(O)c1nc(Cc2cccc(Cl)c2)nc2c1CCNC2
InChIInChI=1S/C15H14ClN3O2/c16-10-3-1-2-9(6-10)7-13-18-12-8-17-5-4-11(12)14(19-13)15(20)21/h1-3,6,17H,4-5,7-8H2,(H,20,21)
InChIKeyBLADZMJQSFDHAE-UHFFFAOYSA-N
XLogP2.06
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.75
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-phenylethyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-4-carboxylic acid
CID 114743002
2-[(3-chlorophenyl)methyl]-4-ethyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine
CID 114740703
2-[(3-fluorophenyl)methyl]-4-propyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine
CID 114742588
2-benzyl-4-propyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine
CID 114742724
2-[(3-chlorophenyl)methyl]-5,6,7,8-tetrahydroquinazolin-4-amine
CID 62192630
2-[(4-chlorophenyl)methyl]-4-ethyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine
CID 114742421
2-(3-bromo-4-fluorophenyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-4-carboxylic acid
CID 114743063
7-chloro-1,2,3,4-tetrahydrobenzo[b][1,7]naphthyridin-5-amine
CID 10537618
2-(3-chlorophenyl)-1-(4,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-1-yl)ethanone
CID 112535630
4-methyl-2-[(4-methylphenyl)methyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine
CID 114742125
5-chloro-2-[(3-methylphenyl)methyl]pyrimidine-4-carboxylic acid
CID 82168607
2-(cyclopropylamino)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-4-carboxylic acid
CID 114743097

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-4-carboxylic acid?
The IUPAC name of 2-[(3-chlorophenyl)methyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-4-carboxylic acid (CID 114742936) is 2-[(3-chlorophenyl)methyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-[(3-chlorophenyl)methyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-4-carboxylic acid?
The canonical SMILES for 2-[(3-chlorophenyl)methyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-4-carboxylic acid is O=C(O)c1nc(Cc2cccc(Cl)c2)nc2c1CCNC2.
What is the InChIKey of 2-[(3-chlorophenyl)methyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-4-carboxylic acid?
The InChIKey is BLADZMJQSFDHAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN3O2/c16-10-3-1-2-9(6-10)7-13-18-12-8-17-5-4-11(12)14(19-13)15(20)21/h1-3,6,17H,4-5,7-8H2,(H,20,21).
What are the key properties of 2-[(3-chlorophenyl)methyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-4-carboxylic acid?
2-[(3-chlorophenyl)methyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-4-carboxylic acid has a molecular weight of 303.75 g/mol, XLogP of 2.06, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)methyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-4-carboxylic acid is sourced from PubChem (CID 114742936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).