4-[(6-methyl-2-phenylpyrimidin-4-yl)-propylamino]benzoic acid

C21H21N3O2 — CID 129051963

IUPAC4-[(6-methyl-2-phenylpyrimidin-4-yl)-propylamino]benzoic acid
SMILESCCCN(c1ccc(C(=O)O)cc1)c1cc(C)nc(-c2ccccc2)n1
InChIInChI=1S/C21H21N3O2/c1-3-13-24(18-11-9-17(10-12-18)21(25)26)19-14-15(2)22-20(23-19)16-7-5-4-6-8-16/h4-12,14H,3,13H2,1-2H3,(H,25,26)
InChIKeyWSXDCXWZJANWHI-UHFFFAOYSA-N
MW347.42 g/mol
LogP4.70
Rot. Bonds6

About 4-[(6-methyl-2-phenylpyrimidin-4-yl)-propylamino]benzoic acid

4-[(6-methyl-2-phenylpyrimidin-4-yl)-propylamino]benzoic acid (PubChem CID 129051963) has the molecular formula C21H21N3O2 and a molecular weight of 347.42 g/mol. Its IUPAC name is 4-[(6-methyl-2-phenylpyrimidin-4-yl)-propylamino]benzoic acid.

Molecular Properties

Compound Name4-[(6-methyl-2-phenylpyrimidin-4-yl)-propylamino]benzoic acid
PubChem CID129051963
Molecular FormulaC21H21N3O2
Molecular Weight347.42 g/mol
Exact Mass347.16
IUPAC Name4-[(6-methyl-2-phenylpyrimidin-4-yl)-propylamino]benzoic acid
SMILESCCCN(c1ccc(C(=O)O)cc1)c1cc(C)nc(-c2ccccc2)n1
InChIInChI=1S/C21H21N3O2/c1-3-13-24(18-11-9-17(10-12-18)21(25)26)19-14-15(2)22-20(23-19)16-7-5-4-6-8-16/h4-12,14H,3,13H2,1-2H3,(H,25,26)
InChIKeyWSXDCXWZJANWHI-UHFFFAOYSA-N
XLogP4.70
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(2-Amino-6-methyl-4-pyrimidinyl)amino]benzoic acid
CID 618348
4-(2-(2,4,6-Triaminopyrimidin-5-yl)diazen-1-yl)benzoic acid
CID 17893
4,4'-(Pyrimidine-2,4-diyldiimino)dibenzoic acid
CID 779302
Bisanilinopyrimidine, 3n
CID 70702127
3-[6-[2-(2,4-Difluorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]benzoic acid
CID 11717959
Stk008107
CID 694929
Deoxyaminopteroic Acid
CID 72441
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
4-[(4-{[2-(Trifluoromethyl)phenyl]amino}pyrimidin-2-Yl)amino]benzoic Acid
CID 56587963

Frequently Asked Questions

What is the IUPAC name of 4-[(6-methyl-2-phenylpyrimidin-4-yl)-propylamino]benzoic acid?
The IUPAC name of 4-[(6-methyl-2-phenylpyrimidin-4-yl)-propylamino]benzoic acid (CID 129051963) is 4-[(6-methyl-2-phenylpyrimidin-4-yl)-propylamino]benzoic acid.
What is the SMILES notation for 4-[(6-methyl-2-phenylpyrimidin-4-yl)-propylamino]benzoic acid?
The canonical SMILES for 4-[(6-methyl-2-phenylpyrimidin-4-yl)-propylamino]benzoic acid is CCCN(c1ccc(C(=O)O)cc1)c1cc(C)nc(-c2ccccc2)n1.
What is the InChIKey of 4-[(6-methyl-2-phenylpyrimidin-4-yl)-propylamino]benzoic acid?
The InChIKey is WSXDCXWZJANWHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2/c1-3-13-24(18-11-9-17(10-12-18)21(25)26)19-14-15(2)22-20(23-19)16-7-5-4-6-8-16/h4-12,14H,3,13H2,1-2H3,(H,25,26).
What are the key properties of 4-[(6-methyl-2-phenylpyrimidin-4-yl)-propylamino]benzoic acid?
4-[(6-methyl-2-phenylpyrimidin-4-yl)-propylamino]benzoic acid has a molecular weight of 347.42 g/mol, XLogP of 4.70, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-methyl-2-phenylpyrimidin-4-yl)-propylamino]benzoic acid is sourced from PubChem (CID 129051963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).