3-[methyl-[[4-(4-methylpyrimidin-2-yl)phenyl]carbamoyl]amino]propanoic acid

C16H18N4O3 — CID 122084799

IUPAC3-[methyl-[[4-(4-methylpyrimidin-2-yl)phenyl]carbamoyl]amino]propanoic acid
SMILESCc1ccnc(-c2ccc(NC(=O)N(C)CCC(=O)O)cc2)n1
InChIInChI=1S/C16H18N4O3/c1-11-7-9-17-15(18-11)12-3-5-13(6-4-12)19-16(23)20(2)10-8-14(21)22/h3-7,9H,8,10H2,1-2H3,(H,19,23)(H,21,22)
InChIKeyXJHRLYZBBOEXQI-UHFFFAOYSA-N
MW314.35 g/mol
LogP2.39
Rot. Bonds5

About 3-[methyl-[[4-(4-methylpyrimidin-2-yl)phenyl]carbamoyl]amino]propanoic acid

3-[methyl-[[4-(4-methylpyrimidin-2-yl)phenyl]carbamoyl]amino]propanoic acid (PubChem CID 122084799) has the molecular formula C16H18N4O3 and a molecular weight of 314.35 g/mol. Its IUPAC name is 3-[methyl-[[4-(4-methylpyrimidin-2-yl)phenyl]carbamoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[methyl-[[4-(4-methylpyrimidin-2-yl)phenyl]carbamoyl]amino]propanoic acid
PubChem CID122084799
Molecular FormulaC16H18N4O3
Molecular Weight314.35 g/mol
Exact Mass314.14
IUPAC Name3-[methyl-[[4-(4-methylpyrimidin-2-yl)phenyl]carbamoyl]amino]propanoic acid
SMILESCc1ccnc(-c2ccc(NC(=O)N(C)CCC(=O)O)cc2)n1
InChIInChI=1S/C16H18N4O3/c1-11-7-9-17-15(18-11)12-3-5-13(6-4-12)19-16(23)20(2)10-8-14(21)22/h3-7,9H,8,10H2,1-2H3,(H,19,23)(H,21,22)
InChIKeyXJHRLYZBBOEXQI-UHFFFAOYSA-N
XLogP2.39
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.35
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[methyl-[[4-(4-methylpyrimidin-2-yl)phenyl]carbamoyl]amino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-ethyl-1-(2-methylprop-2-enyl)-3-[4-(4-methylpyrimidin-2-yl)phenyl]urea
CID 56791436
3-[methyl-[[4-(2-methyl-1,3-thiazol-4-yl)phenyl]carbamoyl]amino]propanoic acid
CID 122074952
3-[[4-[bis(prop-2-enyl)carbamoyl]phenyl]carbamoyl-methylamino]propanoic acid
CID 122077697
4-(4-methylpyrimidin-2-yl)benzoic acid
CID 105467466
1-[2-[4-(4-methylpyrimidin-2-yl)anilino]-2-oxoethyl]cyclopentane-1-carboxylic acid
CID 91642886
1-[1-(hydroxymethyl)cyclopentyl]-3-[4-(4-methylpyrimidin-2-yl)phenyl]urea
CID 111926476
N-[4-(4-methylpyrimidin-2-yl)phenyl]piperidine-4-carboxamide;hydrochloride
CID 119327335
2-amino-3-methyl-N-[4-(4-methylpyrimidin-2-yl)phenyl]pentanamide;hydrochloride
CID 119790178
1-[4-(4-methylpyrimidin-2-yl)phenyl]ethanone
CID 21025827
3-[[3-(dimethylamino)-4-methylphenyl]carbamoyl-methylamino]propanoic acid
CID 115378615
1-[[2-(hydroxymethyl)phenyl]methyl]-3-[4-(4-methylpyrimidin-2-yl)phenyl]urea
CID 111412039
1-(3-amino-3-sulfanylidenepropyl)-1-methyl-3-(4-methylphenyl)urea
CID 43437771

Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[[4-(4-methylpyrimidin-2-yl)phenyl]carbamoyl]amino]propanoic acid?
The IUPAC name of 3-[methyl-[[4-(4-methylpyrimidin-2-yl)phenyl]carbamoyl]amino]propanoic acid (CID 122084799) is 3-[methyl-[[4-(4-methylpyrimidin-2-yl)phenyl]carbamoyl]amino]propanoic acid.
What is the SMILES notation for 3-[methyl-[[4-(4-methylpyrimidin-2-yl)phenyl]carbamoyl]amino]propanoic acid?
The canonical SMILES for 3-[methyl-[[4-(4-methylpyrimidin-2-yl)phenyl]carbamoyl]amino]propanoic acid is Cc1ccnc(-c2ccc(NC(=O)N(C)CCC(=O)O)cc2)n1.
What is the InChIKey of 3-[methyl-[[4-(4-methylpyrimidin-2-yl)phenyl]carbamoyl]amino]propanoic acid?
The InChIKey is XJHRLYZBBOEXQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O3/c1-11-7-9-17-15(18-11)12-3-5-13(6-4-12)19-16(23)20(2)10-8-14(21)22/h3-7,9H,8,10H2,1-2H3,(H,19,23)(H,21,22).
What are the key properties of 3-[methyl-[[4-(4-methylpyrimidin-2-yl)phenyl]carbamoyl]amino]propanoic acid?
3-[methyl-[[4-(4-methylpyrimidin-2-yl)phenyl]carbamoyl]amino]propanoic acid has a molecular weight of 314.35 g/mol, XLogP of 2.39, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[[4-(4-methylpyrimidin-2-yl)phenyl]carbamoyl]amino]propanoic acid is sourced from PubChem (CID 122084799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).