2-[[4-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]-2-methylbutanoic acid

C18H22N4O3 — CID 108807858

IUPAC2-[[4-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]-2-methylbutanoic acid
SMILESCCC(C)(NC(=O)c1ccc(Nc2nc(C)cc(C)n2)cc1)C(=O)O
InChIInChI=1S/C18H22N4O3/c1-5-18(4,16(24)25)22-15(23)13-6-8-14(9-7-13)21-17-19-11(2)10-12(3)20-17/h6-10H,5H2,1-4H3,(H,22,23)(H,24,25)(H,19,20,21)
InChIKeyRITUIJZJQPWONN-UHFFFAOYSA-N
MW342.40 g/mol
LogP2.82
Rot. Bonds6

About 2-[[4-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]-2-methylbutanoic acid

2-[[4-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]-2-methylbutanoic acid (PubChem CID 108807858) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is 2-[[4-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]-2-methylbutanoic acid.

Molecular Properties

Compound Name2-[[4-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]-2-methylbutanoic acid
PubChem CID108807858
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC Name2-[[4-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]-2-methylbutanoic acid
SMILESCCC(C)(NC(=O)c1ccc(Nc2nc(C)cc(C)n2)cc1)C(=O)O
InChIInChI=1S/C18H22N4O3/c1-5-18(4,16(24)25)22-15(23)13-6-8-14(9-7-13)21-17-19-11(2)10-12(3)20-17/h6-10H,5H2,1-4H3,(H,22,23)(H,24,25)(H,19,20,21)
InChIKeyRITUIJZJQPWONN-UHFFFAOYSA-N
XLogP2.82
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[[4-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]-2-methylbutanoic acid with MolForge

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Related Compounds

7-Hydroxymethotrexate
CID 5484402
(2s)-2-[(4-{[(2,4-Diamino-7,8-dihydropteridin-6-yl)methyl](methyl)amino}phenyl)formamido]pentanedioic acid
CID 444396
4-[(2-Amino-6-methyl-4-pyrimidinyl)amino]benzoic acid
CID 618348
(2S)-2-[[4-[(2,4-diamino-8-methyl-7H-pteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid
CID 12198792
(2S)-2-[[4-[(2,4-diamino-8-ethyl-7H-pteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid
CID 12376175
(2S)-2-[[4-[(2,4-diamino-8-hexyl-7H-pteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid
CID 12376179
(2S)-2-[[4-[(2,4-diamino-8-benzyl-7H-pteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid
CID 12376183
N-{[(4,6-dimethyl-2-pyrimidinyl)amino]carbonyl}benzamide
CID 934537
2-[[4-[(2,4-diamino-7-oxo-8H-pteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid
CID 5385077
4-(4,6-Dimethyl-pyrimidin-2-ylamino)-benzoic acid
CID 11834455
(2S)-2-[[4-[(2,4-diamino-8-butyl-7H-pteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid
CID 12376177
5-Amino-2-{4-[(2,4-diamino-quinazolin-6-ylmethyl)-amino]-benzoylamino}-pentanoic acid
CID 14840943

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]-2-methylbutanoic acid?
The IUPAC name of 2-[[4-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]-2-methylbutanoic acid (CID 108807858) is 2-[[4-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]-2-methylbutanoic acid.
What is the SMILES notation for 2-[[4-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]-2-methylbutanoic acid?
The canonical SMILES for 2-[[4-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]-2-methylbutanoic acid is CCC(C)(NC(=O)c1ccc(Nc2nc(C)cc(C)n2)cc1)C(=O)O.
What is the InChIKey of 2-[[4-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]-2-methylbutanoic acid?
The InChIKey is RITUIJZJQPWONN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3/c1-5-18(4,16(24)25)22-15(23)13-6-8-14(9-7-13)21-17-19-11(2)10-12(3)20-17/h6-10H,5H2,1-4H3,(H,22,23)(H,24,25)(H,19,20,21).
What are the key properties of 2-[[4-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]-2-methylbutanoic acid?
2-[[4-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]-2-methylbutanoic acid has a molecular weight of 342.40 g/mol, XLogP of 2.82, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]-2-methylbutanoic acid is sourced from PubChem (CID 108807858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).