4-[(4-chloropyrimidin-2-yl)amino]benzoic acid;4-[(4-chloropyrimidin-2-yl)amino]-N-ethylbenzamide

C24H21Cl2N7O3 — CID 157316002

IUPAC4-[(4-chloropyrimidin-2-yl)amino]benzoic acid;4-[(4-chloropyrimidin-2-yl)amino]-N-ethylbenzamide
SMILESCCNC(=O)c1ccc(Nc2nccc(Cl)n2)cc1.O=C(O)c1ccc(Nc2nccc(Cl)n2)cc1
InChIInChI=1S/C13H13ClN4O.C11H8ClN3O2/c1-2-15-12(19)9-3-5-10(6-4-9)17-13-16-8-7-11(14)18-13;12-9-5-6-13-11(15-9)14-8-3-1-7(2-4-8)10(16)17/h3-8H,2H2,1H3,(H,15,19)(H,16,17,18);1-6H,(H,16,17)(H,13,14,15)
InChIKeyBDPGEYPZCBJKMT-UHFFFAOYSA-N
MW526.38 g/mol
LogP5.20
Rot. Bonds7

About 4-[(4-chloropyrimidin-2-yl)amino]benzoic acid;4-[(4-chloropyrimidin-2-yl)amino]-N-ethylbenzamide

4-[(4-chloropyrimidin-2-yl)amino]benzoic acid;4-[(4-chloropyrimidin-2-yl)amino]-N-ethylbenzamide (PubChem CID 157316002) has the molecular formula C24H21Cl2N7O3 and a molecular weight of 526.38 g/mol. Its IUPAC name is 4-[(4-chloropyrimidin-2-yl)amino]benzoic acid;4-[(4-chloropyrimidin-2-yl)amino]-N-ethylbenzamide.

Molecular Properties

Compound Name4-[(4-chloropyrimidin-2-yl)amino]benzoic acid;4-[(4-chloropyrimidin-2-yl)amino]-N-ethylbenzamide
PubChem CID157316002
Molecular FormulaC24H21Cl2N7O3
Molecular Weight526.38 g/mol
Exact Mass525.11
IUPAC Name4-[(4-chloropyrimidin-2-yl)amino]benzoic acid;4-[(4-chloropyrimidin-2-yl)amino]-N-ethylbenzamide
SMILESCCNC(=O)c1ccc(Nc2nccc(Cl)n2)cc1.O=C(O)c1ccc(Nc2nccc(Cl)n2)cc1
InChIInChI=1S/C13H13ClN4O.C11H8ClN3O2/c1-2-15-12(19)9-3-5-10(6-4-9)17-13-16-8-7-11(14)18-13;12-9-5-6-13-11(15-9)14-8-3-1-7(2-4-8)10(16)17/h3-8H,2H2,1H3,(H,15,19)(H,16,17,18);1-6H,(H,16,17)(H,13,14,15)
InChIKeyBDPGEYPZCBJKMT-UHFFFAOYSA-N
XLogP5.20
TPSA142.02 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.38
LogP ≤ 55.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 4-[(4-chloropyrimidin-2-yl)amino]benzoic acid;4-[(4-chloropyrimidin-2-yl)amino]-N-ethylbenzamide with MolForge

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Related Compounds

Mln8054
CID 11712649
4-({4-[(2-Chlorophenyl)amino]pyrimidin-2-Yl}amino)benzoic Acid
CID 56587959
4-({4-[(2-Chlorophenyl)amino]-5-Fluoropyrimidin-2-Yl}amino)benzoic Acid
CID 56587966
4,4'-(Pyrimidine-2,4-diyldiimino)dibenzoic acid
CID 779302
2-aminopyrido[2,3-d]pyrimidin-7(8H)-one 56
CID 5327902
3-((6-(2,6-Dichlorophenyl)-8-methyl-7-oxo-7,8-dihydropyrido[2,3-d]pyrimidin-2-yl)amino)benzoic acid
CID 5327916
2-(4-{[6-(2,6-dichlorophenyl)-8-methyl-7-oxo-7H,8H-pyrido[2,3-d]pyrimidin-2-yl]amino}phenyl)acetic acid
CID 5327917
4-[[5-[[4-[(5R)-5-(3-chlorophenyl)-3-(oxan-4-yl)-2-oxoimidazolidin-1-yl]piperidin-1-yl]methyl]-4-methylpyrimidin-2-yl]amino]benzoic acid
CID 58834946
2-({2-[(4-Carboxyphenyl)amino]pyrimidin-4-yl}amino)benzoic acid
CID 698343
4-{[4-(Phenylamino)pyrimidin-2-Yl]amino}benzoic Acid
CID 56587958
4-({4-[(2-Fluorophenyl)amino]pyrimidin-2-Yl}amino)benzoic Acid
CID 56587961
4-{[4-(Biphenyl-2-Ylamino)pyrimidin-2-Yl]amino}benzoic Acid
CID 56587962

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chloropyrimidin-2-yl)amino]benzoic acid;4-[(4-chloropyrimidin-2-yl)amino]-N-ethylbenzamide?
The IUPAC name of 4-[(4-chloropyrimidin-2-yl)amino]benzoic acid;4-[(4-chloropyrimidin-2-yl)amino]-N-ethylbenzamide (CID 157316002) is 4-[(4-chloropyrimidin-2-yl)amino]benzoic acid;4-[(4-chloropyrimidin-2-yl)amino]-N-ethylbenzamide.
What is the SMILES notation for 4-[(4-chloropyrimidin-2-yl)amino]benzoic acid;4-[(4-chloropyrimidin-2-yl)amino]-N-ethylbenzamide?
The canonical SMILES for 4-[(4-chloropyrimidin-2-yl)amino]benzoic acid;4-[(4-chloropyrimidin-2-yl)amino]-N-ethylbenzamide is CCNC(=O)c1ccc(Nc2nccc(Cl)n2)cc1.O=C(O)c1ccc(Nc2nccc(Cl)n2)cc1.
What is the InChIKey of 4-[(4-chloropyrimidin-2-yl)amino]benzoic acid;4-[(4-chloropyrimidin-2-yl)amino]-N-ethylbenzamide?
The InChIKey is BDPGEYPZCBJKMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN4O.C11H8ClN3O2/c1-2-15-12(19)9-3-5-10(6-4-9)17-13-16-8-7-11(14)18-13;12-9-5-6-13-11(15-9)14-8-3-1-7(2-4-8)10(16)17/h3-8H,2H2,1H3,(H,15,19)(H,16,17,18);1-6H,(H,16,17)(H,13,14,15).
What are the key properties of 4-[(4-chloropyrimidin-2-yl)amino]benzoic acid;4-[(4-chloropyrimidin-2-yl)amino]-N-ethylbenzamide?
4-[(4-chloropyrimidin-2-yl)amino]benzoic acid;4-[(4-chloropyrimidin-2-yl)amino]-N-ethylbenzamide has a molecular weight of 526.38 g/mol, XLogP of 5.20, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chloropyrimidin-2-yl)amino]benzoic acid;4-[(4-chloropyrimidin-2-yl)amino]-N-ethylbenzamide is sourced from PubChem (CID 157316002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).