4-[[2-[2-(4-chlorophenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]benzoic acid

C20H19ClN4O2 — CID 113194294

IUPAC4-[[2-[2-(4-chlorophenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]benzoic acid
SMILESCc1cc(Nc2ccc(C(=O)O)cc2)nc(NCCc2ccc(Cl)cc2)n1
InChIInChI=1S/C20H19ClN4O2/c1-13-12-18(24-17-8-4-15(5-9-17)19(26)27)25-20(23-13)22-11-10-14-2-6-16(21)7-3-14/h2-9,12H,10-11H2,1H3,(H,26,27)(H2,22,23,24,25)
InChIKeySCHDNUGLXZIOCS-UHFFFAOYSA-N
MW382.85 g/mol
LogP4.53
Rot. Bonds7

About 4-[[2-[2-(4-chlorophenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]benzoic acid

4-[[2-[2-(4-chlorophenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]benzoic acid (PubChem CID 113194294) has the molecular formula C20H19ClN4O2 and a molecular weight of 382.85 g/mol. Its IUPAC name is 4-[[2-[2-(4-chlorophenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-[2-(4-chlorophenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]benzoic acid
PubChem CID113194294
Molecular FormulaC20H19ClN4O2
Molecular Weight382.85 g/mol
Exact Mass382.12
IUPAC Name4-[[2-[2-(4-chlorophenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]benzoic acid
SMILESCc1cc(Nc2ccc(C(=O)O)cc2)nc(NCCc2ccc(Cl)cc2)n1
InChIInChI=1S/C20H19ClN4O2/c1-13-12-18(24-17-8-4-15(5-9-17)19(26)27)25-20(23-13)22-11-10-14-2-6-16(21)7-3-14/h2-9,12H,10-11H2,1H3,(H,26,27)(H2,22,23,24,25)
InChIKeySCHDNUGLXZIOCS-UHFFFAOYSA-N
XLogP4.53
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.85
LogP ≤ 54.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-[[2-[2-(4-chlorophenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]benzoic acid with MolForge

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Related Compounds

4-N-(4-chlorophenyl)-2-N-[2-(4-chlorophenyl)ethyl]-6-methylpyrimidine-2,4-diamine
CID 112922682
1-[4-[[2-[2-(4-methoxyphenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]phenyl]ethanone
CID 112921437
4-[[2-[(4-fluorophenyl)methylamino]-6-methylpyrimidin-4-yl]amino]benzoic acid
CID 113194273
6-methyl-4-N-phenyl-2-N-(2-phenylethyl)pyrimidine-2,4-diamine
CID 112920202
2-N-(4-chlorophenyl)-6-methyl-4-N-(2-phenylethyl)pyrimidine-2,4-diamine
CID 112920094
4-[[2-[2-(4-methoxyphenoxy)ethylamino]-6-methylpyrimidin-4-yl]amino]benzoic acid
CID 113194304
4-[[2-[(3,4-dimethoxyphenyl)methylamino]-6-methylpyrimidin-4-yl]amino]benzoic acid
CID 113194295
4-N-[2-(4-chlorophenyl)ethyl]-6-methyl-2-N-propylpyrimidine-2,4-diamine
CID 80776690
2-N-[2-(4-chlorophenyl)ethyl]-6-methyl-4-N-(5-methyl-1,2-oxazol-3-yl)pyrimidine-2,4-diamine
CID 112922714
4-N-(4-chlorophenyl)-2-N-[2-(2-fluorophenyl)ethyl]-6-methylpyrimidine-2,4-diamine
CID 112920686
4-N-(5-chloro-2-methylphenyl)-6-methyl-2-N-(2-phenylethyl)pyrimidine-2,4-diamine
CID 112920229
4-N-(3-chlorophenyl)-2-N-[2-(4-fluorophenyl)ethyl]-6-methylpyrimidine-2,4-diamine
CID 112920884

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[2-(4-chlorophenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]benzoic acid?
The IUPAC name of 4-[[2-[2-(4-chlorophenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]benzoic acid (CID 113194294) is 4-[[2-[2-(4-chlorophenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-[2-(4-chlorophenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]benzoic acid?
The canonical SMILES for 4-[[2-[2-(4-chlorophenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]benzoic acid is Cc1cc(Nc2ccc(C(=O)O)cc2)nc(NCCc2ccc(Cl)cc2)n1.
What is the InChIKey of 4-[[2-[2-(4-chlorophenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]benzoic acid?
The InChIKey is SCHDNUGLXZIOCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4O2/c1-13-12-18(24-17-8-4-15(5-9-17)19(26)27)25-20(23-13)22-11-10-14-2-6-16(21)7-3-14/h2-9,12H,10-11H2,1H3,(H,26,27)(H2,22,23,24,25).
What are the key properties of 4-[[2-[2-(4-chlorophenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]benzoic acid?
4-[[2-[2-(4-chlorophenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]benzoic acid has a molecular weight of 382.85 g/mol, XLogP of 4.53, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[2-(4-chlorophenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]benzoic acid is sourced from PubChem (CID 113194294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).