3-methyl-4-[(4-phenylpyrimidine-5-carbonyl)amino]butanoic acid

C16H17N3O3 — CID 120537018

IUPAC3-methyl-4-[(4-phenylpyrimidine-5-carbonyl)amino]butanoic acid
SMILESCC(CNC(=O)c1cncnc1-c1ccccc1)CC(=O)O
InChIInChI=1S/C16H17N3O3/c1-11(7-14(20)21)8-18-16(22)13-9-17-10-19-15(13)12-5-3-2-4-6-12/h2-6,9-11H,7-8H2,1H3,(H,18,22)(H,20,21)
InChIKeyHMXPDYPVRMVVLA-UHFFFAOYSA-N
MW299.33 g/mol
LogP1.98
Rot. Bonds6

About 3-methyl-4-[(4-phenylpyrimidine-5-carbonyl)amino]butanoic acid

3-methyl-4-[(4-phenylpyrimidine-5-carbonyl)amino]butanoic acid (PubChem CID 120537018) has the molecular formula C16H17N3O3 and a molecular weight of 299.33 g/mol. Its IUPAC name is 3-methyl-4-[(4-phenylpyrimidine-5-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name3-methyl-4-[(4-phenylpyrimidine-5-carbonyl)amino]butanoic acid
PubChem CID120537018
Molecular FormulaC16H17N3O3
Molecular Weight299.33 g/mol
Exact Mass299.13
IUPAC Name3-methyl-4-[(4-phenylpyrimidine-5-carbonyl)amino]butanoic acid
SMILESCC(CNC(=O)c1cncnc1-c1ccccc1)CC(=O)O
InChIInChI=1S/C16H17N3O3/c1-11(7-14(20)21)8-18-16(22)13-9-17-10-19-15(13)12-5-3-2-4-6-12/h2-6,9-11H,7-8H2,1H3,(H,18,22)(H,20,21)
InChIKeyHMXPDYPVRMVVLA-UHFFFAOYSA-N
XLogP1.98
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-methyl-4-[(4-phenylpyrimidine-5-carbonyl)amino]butanoic 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

4-[(4-phenylpyrimidine-5-carbonyl)amino]pentanoic acid
CID 120534830
4-benzamido-3-methylbutanoic acid
CID 81064617
N-[4-(diethylamino)-4-oxobutyl]-4-phenylpyrimidine-5-carboxamide
CID 75401237
3-methyl-4-[(2-nitrobenzoyl)amino]butanoic acid
CID 81063337
4-phenylpyrimidine-5-carboxamide
CID 160993699
4-[(2-ethoxypyridine-3-carbonyl)amino]-3-methylbutanoic acid
CID 75446980
3-methyl-4-[(1-phenyl-1,2,4-triazole-3-carbonyl)amino]butanoic acid
CID 120536966
4-(1H-indazole-7-carbonylamino)-3-methylbutanoic acid
CID 75498144
N-(3-acetylphenyl)-4-phenylpyrimidine-5-carboxamide
CID 110861087
3-methyl-4-[[6-(N-methylanilino)pyridine-3-carbonyl]amino]butanoic acid
CID 120537159
ethyl 4-phenylpyrimidine-5-carboxylate;4-phenylpyrimidine-5-carboxylic acid
CID 159272594
4-[[2-chloro-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]benzoyl]amino]-3-methylbutanoic acid
CID 67658219

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[(4-phenylpyrimidine-5-carbonyl)amino]butanoic acid?
The IUPAC name of 3-methyl-4-[(4-phenylpyrimidine-5-carbonyl)amino]butanoic acid (CID 120537018) is 3-methyl-4-[(4-phenylpyrimidine-5-carbonyl)amino]butanoic acid.
What is the SMILES notation for 3-methyl-4-[(4-phenylpyrimidine-5-carbonyl)amino]butanoic acid?
The canonical SMILES for 3-methyl-4-[(4-phenylpyrimidine-5-carbonyl)amino]butanoic acid is CC(CNC(=O)c1cncnc1-c1ccccc1)CC(=O)O.
What is the InChIKey of 3-methyl-4-[(4-phenylpyrimidine-5-carbonyl)amino]butanoic acid?
The InChIKey is HMXPDYPVRMVVLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O3/c1-11(7-14(20)21)8-18-16(22)13-9-17-10-19-15(13)12-5-3-2-4-6-12/h2-6,9-11H,7-8H2,1H3,(H,18,22)(H,20,21).
What are the key properties of 3-methyl-4-[(4-phenylpyrimidine-5-carbonyl)amino]butanoic acid?
3-methyl-4-[(4-phenylpyrimidine-5-carbonyl)amino]butanoic acid has a molecular weight of 299.33 g/mol, XLogP of 1.98, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[(4-phenylpyrimidine-5-carbonyl)amino]butanoic acid is sourced from PubChem (CID 120537018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).