4-(4-chlorophenyl)-2-(pyridin-3-ylmethylamino)pyrimidine-5-carboxylic acid

C17H13ClN4O2 — CID 91915951

IUPAC4-(4-chlorophenyl)-2-(pyridin-3-ylmethylamino)pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cnc(NCc2cccnc2)nc1-c1ccc(Cl)cc1
InChIInChI=1S/C17H13ClN4O2/c18-13-5-3-12(4-6-13)15-14(16(23)24)10-21-17(22-15)20-9-11-2-1-7-19-8-11/h1-8,10H,9H2,(H,23,24)(H,20,21,22)
InChIKeyAEDNRBJSANIVDO-UHFFFAOYSA-N
MW340.77 g/mol
LogP3.50
Rot. Bonds5

About 4-(4-chlorophenyl)-2-(pyridin-3-ylmethylamino)pyrimidine-5-carboxylic acid

4-(4-chlorophenyl)-2-(pyridin-3-ylmethylamino)pyrimidine-5-carboxylic acid (PubChem CID 91915951) has the molecular formula C17H13ClN4O2 and a molecular weight of 340.77 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-2-(pyridin-3-ylmethylamino)pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-(4-chlorophenyl)-2-(pyridin-3-ylmethylamino)pyrimidine-5-carboxylic acid
PubChem CID91915951
Molecular FormulaC17H13ClN4O2
Molecular Weight340.77 g/mol
Exact Mass340.07
IUPAC Name4-(4-chlorophenyl)-2-(pyridin-3-ylmethylamino)pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cnc(NCc2cccnc2)nc1-c1ccc(Cl)cc1
InChIInChI=1S/C17H13ClN4O2/c18-13-5-3-12(4-6-13)15-14(16(23)24)10-21-17(22-15)20-9-11-2-1-7-19-8-11/h1-8,10H,9H2,(H,23,24)(H,20,21,22)
InChIKeyAEDNRBJSANIVDO-UHFFFAOYSA-N
XLogP3.50
TPSA88.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.77
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-2-(pyridin-3-ylmethylamino)pyrimidine-5-carboxylic acid?
The IUPAC name of 4-(4-chlorophenyl)-2-(pyridin-3-ylmethylamino)pyrimidine-5-carboxylic acid (CID 91915951) is 4-(4-chlorophenyl)-2-(pyridin-3-ylmethylamino)pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-(4-chlorophenyl)-2-(pyridin-3-ylmethylamino)pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-(4-chlorophenyl)-2-(pyridin-3-ylmethylamino)pyrimidine-5-carboxylic acid is O=C(O)c1cnc(NCc2cccnc2)nc1-c1ccc(Cl)cc1.
What is the InChIKey of 4-(4-chlorophenyl)-2-(pyridin-3-ylmethylamino)pyrimidine-5-carboxylic acid?
The InChIKey is AEDNRBJSANIVDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN4O2/c18-13-5-3-12(4-6-13)15-14(16(23)24)10-21-17(22-15)20-9-11-2-1-7-19-8-11/h1-8,10H,9H2,(H,23,24)(H,20,21,22).
What are the key properties of 4-(4-chlorophenyl)-2-(pyridin-3-ylmethylamino)pyrimidine-5-carboxylic acid?
4-(4-chlorophenyl)-2-(pyridin-3-ylmethylamino)pyrimidine-5-carboxylic acid has a molecular weight of 340.77 g/mol, XLogP of 3.50, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-2-(pyridin-3-ylmethylamino)pyrimidine-5-carboxylic acid is sourced from PubChem (CID 91915951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).