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

C19H17ClN4O2 — CID 113193390

IUPAC3-[[6-[(4-chlorophenyl)methylamino]-2-methylpyrimidin-4-yl]amino]benzoic acid
SMILESCc1nc(NCc2ccc(Cl)cc2)cc(Nc2cccc(C(=O)O)c2)n1
InChIInChI=1S/C19H17ClN4O2/c1-12-22-17(21-11-13-5-7-15(20)8-6-13)10-18(23-12)24-16-4-2-3-14(9-16)19(25)26/h2-10H,11H2,1H3,(H,25,26)(H2,21,22,23,24)
InChIKeyGRRNUBXASHXWBL-UHFFFAOYSA-N
MW368.82 g/mol
LogP4.49
Rot. Bonds6

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

3-[[6-[(4-chlorophenyl)methylamino]-2-methylpyrimidin-4-yl]amino]benzoic acid (PubChem CID 113193390) has the molecular formula C19H17ClN4O2 and a molecular weight of 368.82 g/mol. Its IUPAC name is 3-[[6-[(4-chlorophenyl)methylamino]-2-methylpyrimidin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[6-[(4-chlorophenyl)methylamino]-2-methylpyrimidin-4-yl]amino]benzoic acid
PubChem CID113193390
Molecular FormulaC19H17ClN4O2
Molecular Weight368.82 g/mol
Exact Mass368.10
IUPAC Name3-[[6-[(4-chlorophenyl)methylamino]-2-methylpyrimidin-4-yl]amino]benzoic acid
SMILESCc1nc(NCc2ccc(Cl)cc2)cc(Nc2cccc(C(=O)O)c2)n1
InChIInChI=1S/C19H17ClN4O2/c1-12-22-17(21-11-13-5-7-15(20)8-6-13)10-18(23-12)24-16-4-2-3-14(9-16)19(25)26/h2-10H,11H2,1H3,(H,25,26)(H2,21,22,23,24)
InChIKeyGRRNUBXASHXWBL-UHFFFAOYSA-N
XLogP4.49
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.82
LogP ≤ 54.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[6-(benzylamino)-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113193381
3-[[6-(4-chloroanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113193459
4-[[2-methyl-6-[(4-methylphenyl)methylamino]pyrimidin-4-yl]amino]benzoic acid
CID 113193226
3-[[6-[2-(4-methoxyphenyl)ethylamino]-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113193404
3-[[(6-chloro-2-methylpyrimidin-4-yl)amino]methyl]benzoic acid
CID 108778315
N-[3-[[6-(benzylamino)-2-methylpyrimidin-4-yl]amino]phenyl]acetamide
CID 112871603
3-[[6-(4-fluoroanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113193456
3-[[6-(butan-2-ylamino)-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113193366
2-methyl-6-N-[(4-methylphenyl)methyl]-4-N-phenylpyrimidine-4,6-diamine
CID 112871962
3-[[2-methyl-6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzoic acid
CID 113193482
4-N-(3-chloro-4-methoxyphenyl)-6-N-[(4-chlorophenyl)methyl]-2-methylpyrimidine-4,6-diamine
CID 112872728
4-N-tert-butyl-6-N-[(4-chlorophenyl)methyl]-2-methylpyrimidine-4,6-diamine
CID 112872702

Frequently Asked Questions

What is the IUPAC name of 3-[[6-[(4-chlorophenyl)methylamino]-2-methylpyrimidin-4-yl]amino]benzoic acid?
The IUPAC name of 3-[[6-[(4-chlorophenyl)methylamino]-2-methylpyrimidin-4-yl]amino]benzoic acid (CID 113193390) is 3-[[6-[(4-chlorophenyl)methylamino]-2-methylpyrimidin-4-yl]amino]benzoic acid.
What is the SMILES notation for 3-[[6-[(4-chlorophenyl)methylamino]-2-methylpyrimidin-4-yl]amino]benzoic acid?
The canonical SMILES for 3-[[6-[(4-chlorophenyl)methylamino]-2-methylpyrimidin-4-yl]amino]benzoic acid is Cc1nc(NCc2ccc(Cl)cc2)cc(Nc2cccc(C(=O)O)c2)n1.
What is the InChIKey of 3-[[6-[(4-chlorophenyl)methylamino]-2-methylpyrimidin-4-yl]amino]benzoic acid?
The InChIKey is GRRNUBXASHXWBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN4O2/c1-12-22-17(21-11-13-5-7-15(20)8-6-13)10-18(23-12)24-16-4-2-3-14(9-16)19(25)26/h2-10H,11H2,1H3,(H,25,26)(H2,21,22,23,24).
What are the key properties of 3-[[6-[(4-chlorophenyl)methylamino]-2-methylpyrimidin-4-yl]amino]benzoic acid?
3-[[6-[(4-chlorophenyl)methylamino]-2-methylpyrimidin-4-yl]amino]benzoic acid has a molecular weight of 368.82 g/mol, XLogP of 4.49, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-[(4-chlorophenyl)methylamino]-2-methylpyrimidin-4-yl]amino]benzoic acid is sourced from PubChem (CID 113193390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).