3-[[4-[(2-methylphenyl)methylamino]-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoic acid

C18H19N5O2S — CID 127029207

IUPAC3-[[4-[(2-methylphenyl)methylamino]-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoic acid
SMILESCc1ccccc1CNc1cc(-c2nccs2)nc(NCCC(=O)O)n1
InChIInChI=1S/C18H19N5O2S/c1-12-4-2-3-5-13(12)11-21-15-10-14(17-19-8-9-26-17)22-18(23-15)20-7-6-16(24)25/h2-5,8-10H,6-7,11H2,1H3,(H,24,25)(H2,20,21,22,23)
InChIKeyPYRLBVKAAWZCDW-UHFFFAOYSA-N
MW369.45 g/mol
LogP3.41
Rot. Bonds8

About 3-[[4-[(2-methylphenyl)methylamino]-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoic acid

3-[[4-[(2-methylphenyl)methylamino]-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoic acid (PubChem CID 127029207) has the molecular formula C18H19N5O2S and a molecular weight of 369.45 g/mol. Its IUPAC name is 3-[[4-[(2-methylphenyl)methylamino]-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[(2-methylphenyl)methylamino]-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoic acid
PubChem CID127029207
Molecular FormulaC18H19N5O2S
Molecular Weight369.45 g/mol
Exact Mass369.13
IUPAC Name3-[[4-[(2-methylphenyl)methylamino]-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoic acid
SMILESCc1ccccc1CNc1cc(-c2nccs2)nc(NCCC(=O)O)n1
InChIInChI=1S/C18H19N5O2S/c1-12-4-2-3-5-13(12)11-21-15-10-14(17-19-8-9-26-17)22-18(23-15)20-7-6-16(24)25/h2-5,8-10H,6-7,11H2,1H3,(H,24,25)(H2,20,21,22,23)
InChIKeyPYRLBVKAAWZCDW-UHFFFAOYSA-N
XLogP3.41
TPSA100.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.45
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N4-isobutyl-N2-((2-phenylthiazol-4-yl)methyl)pyrimidine-2,4-diamine
CID 71304818
1-[2-(2-{[2-(Dimethylamino)ethyl]amino}-6-{2-[(1-Methylethyl)amino]-1,3-Thiazol-5-Yl}pyrimidin-4-Yl)benzyl]-3-Ethylurea
CID 46864262
(2-(2-(3,5-Dimethylphenylamino)pyrimidin-4-yl)thiazol-5-yl)methanol
CID 11324412
4-(thiazol-2-yl)-N-m-tolylpyrimidin-2-amine
CID 20741385
4-(Benzylthio)-2-(methylthio)-6-(2-pyridylmethylamino)pyrimidine-5-carboxylic Acid
CID 46854432
1-Cyclopropyl-3-(2-(2-(2-(dimethylamino)ethylamino)-6-(2-(isopropylamino)thiazol-5-yl)pyrimidin-4-yl)benzyl)urea
CID 52942530
1-(2-(2-(2-(Dimethylamino)ethylamino)-6-(2-(isopropylamino)thiazol-5-yl)pyrimidin-4-yl)benzyl)-3-methylurea
CID 52949802
N-[[4-(2-aminopyrimidin-4-yl)-2-methylphenyl]methyl]-2-tert-butyl-1,3-thiazole-5-carboxamide
CID 118139523
N-(5-benzyl-1,3-thiazol-2-yl)-2-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]acetamide
CID 1096276
4-[[4-[(4-Phenyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid
CID 44529598
3-[[4-(1,2,4,5-Tetrahydro-3-benzazepin-3-yl)-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoic acid
CID 127027278
3-[[4-[4-(4-Fluorophenyl)piperazin-1-yl]-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoic acid
CID 127029209

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(2-methylphenyl)methylamino]-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoic acid?
The IUPAC name of 3-[[4-[(2-methylphenyl)methylamino]-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoic acid (CID 127029207) is 3-[[4-[(2-methylphenyl)methylamino]-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[(2-methylphenyl)methylamino]-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[(2-methylphenyl)methylamino]-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoic acid is Cc1ccccc1CNc1cc(-c2nccs2)nc(NCCC(=O)O)n1.
What is the InChIKey of 3-[[4-[(2-methylphenyl)methylamino]-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoic acid?
The InChIKey is PYRLBVKAAWZCDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O2S/c1-12-4-2-3-5-13(12)11-21-15-10-14(17-19-8-9-26-17)22-18(23-15)20-7-6-16(24)25/h2-5,8-10H,6-7,11H2,1H3,(H,24,25)(H2,20,21,22,23).
What are the key properties of 3-[[4-[(2-methylphenyl)methylamino]-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoic acid?
3-[[4-[(2-methylphenyl)methylamino]-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoic acid has a molecular weight of 369.45 g/mol, XLogP of 3.41, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(2-methylphenyl)methylamino]-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoic acid is sourced from PubChem (CID 127029207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).