2-[[6-[2-(3-chlorophenyl)ethylamino]-2-methylpyrimidin-4-yl]amino]benzoic acid

C20H19ClN4O2 — CID 113194883

IUPAC2-[[6-[2-(3-chlorophenyl)ethylamino]-2-methylpyrimidin-4-yl]amino]benzoic acid
SMILESCc1nc(NCCc2cccc(Cl)c2)cc(Nc2ccccc2C(=O)O)n1
InChIInChI=1S/C20H19ClN4O2/c1-13-23-18(22-10-9-14-5-4-6-15(21)11-14)12-19(24-13)25-17-8-3-2-7-16(17)20(26)27/h2-8,11-12H,9-10H2,1H3,(H,26,27)(H2,22,23,24,25)
InChIKeyJTFGICCIFSIRCC-UHFFFAOYSA-N
MW382.85 g/mol
LogP4.53
Rot. Bonds7

About 2-[[6-[2-(3-chlorophenyl)ethylamino]-2-methylpyrimidin-4-yl]amino]benzoic acid

2-[[6-[2-(3-chlorophenyl)ethylamino]-2-methylpyrimidin-4-yl]amino]benzoic acid (PubChem CID 113194883) has the molecular formula C20H19ClN4O2 and a molecular weight of 382.85 g/mol. Its IUPAC name is 2-[[6-[2-(3-chlorophenyl)ethylamino]-2-methylpyrimidin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[6-[2-(3-chlorophenyl)ethylamino]-2-methylpyrimidin-4-yl]amino]benzoic acid
PubChem CID113194883
Molecular FormulaC20H19ClN4O2
Molecular Weight382.85 g/mol
Exact Mass382.12
IUPAC Name2-[[6-[2-(3-chlorophenyl)ethylamino]-2-methylpyrimidin-4-yl]amino]benzoic acid
SMILESCc1nc(NCCc2cccc(Cl)c2)cc(Nc2ccccc2C(=O)O)n1
InChIInChI=1S/C20H19ClN4O2/c1-13-23-18(22-10-9-14-5-4-6-15(21)11-14)12-19(24-13)25-17-8-3-2-7-16(17)20(26)27/h2-8,11-12H,9-10H2,1H3,(H,26,27)(H2,22,23,24,25)
InChIKeyJTFGICCIFSIRCC-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

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Related Compounds

2-[[6-(3,5-dichloroanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113194958
2-[[6-(2,3-dichloroanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113194960
2-[[6-[2-(1H-indol-3-yl)ethylamino]-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113194862
4-N-(3-chlorophenyl)-2-methyl-6-N-(3-phenylpropyl)pyrimidine-4,6-diamine
CID 112875777
6-N-[2-(3-chlorophenyl)ethyl]-2-methyl-4-N-prop-2-enylpyrimidine-4,6-diamine
CID 112867720
[6-[2-(3-chlorophenyl)ethylamino]-2-methylpyrimidin-4-yl]-piperidin-1-ylmethanone
CID 109363675
6-N-[2-(3-chlorophenyl)ethyl]-4-N-(3-methoxyphenyl)-2-methylpyrimidine-4,6-diamine
CID 112876724
6-[2-(3-chlorophenyl)ethylamino]-2-methyl-N-propan-2-ylpyrimidine-4-carboxamide
CID 109360655
methyl 2-[[4-[2-(3-chlorophenyl)ethylamino]pyrimidin-2-yl]amino]benzoate
CID 112901419
2-[[6-(2,4-dimethylanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113194892
6-[2-(3-chlorophenyl)ethylamino]-2-methyl-N-(5-methyl-1,2-oxazol-3-yl)pyrimidine-4-carboxamide
CID 112847653
2-[[2-methyl-6-(4-propan-2-ylanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113194903

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[2-(3-chlorophenyl)ethylamino]-2-methylpyrimidin-4-yl]amino]benzoic acid?
The IUPAC name of 2-[[6-[2-(3-chlorophenyl)ethylamino]-2-methylpyrimidin-4-yl]amino]benzoic acid (CID 113194883) is 2-[[6-[2-(3-chlorophenyl)ethylamino]-2-methylpyrimidin-4-yl]amino]benzoic acid.
What is the SMILES notation for 2-[[6-[2-(3-chlorophenyl)ethylamino]-2-methylpyrimidin-4-yl]amino]benzoic acid?
The canonical SMILES for 2-[[6-[2-(3-chlorophenyl)ethylamino]-2-methylpyrimidin-4-yl]amino]benzoic acid is Cc1nc(NCCc2cccc(Cl)c2)cc(Nc2ccccc2C(=O)O)n1.
What is the InChIKey of 2-[[6-[2-(3-chlorophenyl)ethylamino]-2-methylpyrimidin-4-yl]amino]benzoic acid?
The InChIKey is JTFGICCIFSIRCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4O2/c1-13-23-18(22-10-9-14-5-4-6-15(21)11-14)12-19(24-13)25-17-8-3-2-7-16(17)20(26)27/h2-8,11-12H,9-10H2,1H3,(H,26,27)(H2,22,23,24,25).
What are the key properties of 2-[[6-[2-(3-chlorophenyl)ethylamino]-2-methylpyrimidin-4-yl]amino]benzoic acid?
2-[[6-[2-(3-chlorophenyl)ethylamino]-2-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 2-[[6-[2-(3-chlorophenyl)ethylamino]-2-methylpyrimidin-4-yl]amino]benzoic acid is sourced from PubChem (CID 113194883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).