2-chloro-5-[(2-chloropyrimidin-4-yl)-propylamino]benzoic acid

C14H13Cl2N3O2 — CID 88922466

IUPAC2-chloro-5-[(2-chloropyrimidin-4-yl)-propylamino]benzoic acid
SMILESCCCN(c1ccc(Cl)c(C(=O)O)c1)c1ccnc(Cl)n1
InChIInChI=1S/C14H13Cl2N3O2/c1-2-7-19(12-5-6-17-14(16)18-12)9-3-4-11(15)10(8-9)13(20)21/h3-6,8H,2,7H2,1H3,(H,20,21)
InChIKeyRTCPSBRODJFYCZ-UHFFFAOYSA-N
MW326.18 g/mol
LogP4.03
Rot. Bonds5

About 2-chloro-5-[(2-chloropyrimidin-4-yl)-propylamino]benzoic acid

2-chloro-5-[(2-chloropyrimidin-4-yl)-propylamino]benzoic acid (PubChem CID 88922466) has the molecular formula C14H13Cl2N3O2 and a molecular weight of 326.18 g/mol. Its IUPAC name is 2-chloro-5-[(2-chloropyrimidin-4-yl)-propylamino]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[(2-chloropyrimidin-4-yl)-propylamino]benzoic acid
PubChem CID88922466
Molecular FormulaC14H13Cl2N3O2
Molecular Weight326.18 g/mol
Exact Mass325.04
IUPAC Name2-chloro-5-[(2-chloropyrimidin-4-yl)-propylamino]benzoic acid
SMILESCCCN(c1ccc(Cl)c(C(=O)O)c1)c1ccnc(Cl)n1
InChIInChI=1S/C14H13Cl2N3O2/c1-2-7-19(12-5-6-17-14(16)18-12)9-3-4-11(15)10(8-9)13(20)21/h3-6,8H,2,7H2,1H3,(H,20,21)
InChIKeyRTCPSBRODJFYCZ-UHFFFAOYSA-N
XLogP4.03
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.18
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-5-[(2-chloropyrimidin-4-yl)-(2-phenoxyethyl)amino]benzoic acid
CID 90000959
2-chloro-5-(diethylamino)benzoic acid
CID 79695041
2-chloro-5-[(2,6-dichloropyrimidin-4-yl)-methylamino]benzoic acid
CID 84819788
2-[butyl-(2-chloropyrimidin-4-yl)amino]acetamide
CID 62343261
5-[carboxymethyl(ethylsulfonyl)amino]-2-chlorobenzoic acid
CID 50894486
(2R)-2-(3,4-dichloro-N-propylanilino)butanoic acid
CID 125045070
6-(N-butylanilino)-3-chloropyridine-2-carboxylic acid
CID 64584230
4-[butyl(ethyl)amino]-2-chlorobenzoic acid
CID 62945912
2-chloro-5-[(2-chloropyrimidin-4-yl)sulfamoyl]benzoic acid
CID 116794803
2-chloro-5-[(2-chloropyrimidin-4-yl)-propan-2-ylamino]-N-[cyclohexyl(hydroxy)methyl]benzamide
CID 88922633
2-[(2-chloropyrimidin-4-yl)-methylamino]-N-methylacetamide
CID 62342254
5-[(2-chloropyrimidin-4-yl)amino]-2-methylbenzoic acid
CID 142717352

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[(2-chloropyrimidin-4-yl)-propylamino]benzoic acid?
The IUPAC name of 2-chloro-5-[(2-chloropyrimidin-4-yl)-propylamino]benzoic acid (CID 88922466) is 2-chloro-5-[(2-chloropyrimidin-4-yl)-propylamino]benzoic acid.
What is the SMILES notation for 2-chloro-5-[(2-chloropyrimidin-4-yl)-propylamino]benzoic acid?
The canonical SMILES for 2-chloro-5-[(2-chloropyrimidin-4-yl)-propylamino]benzoic acid is CCCN(c1ccc(Cl)c(C(=O)O)c1)c1ccnc(Cl)n1.
What is the InChIKey of 2-chloro-5-[(2-chloropyrimidin-4-yl)-propylamino]benzoic acid?
The InChIKey is RTCPSBRODJFYCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Cl2N3O2/c1-2-7-19(12-5-6-17-14(16)18-12)9-3-4-11(15)10(8-9)13(20)21/h3-6,8H,2,7H2,1H3,(H,20,21).
What are the key properties of 2-chloro-5-[(2-chloropyrimidin-4-yl)-propylamino]benzoic acid?
2-chloro-5-[(2-chloropyrimidin-4-yl)-propylamino]benzoic acid has a molecular weight of 326.18 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[(2-chloropyrimidin-4-yl)-propylamino]benzoic acid is sourced from PubChem (CID 88922466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).