2-[[6-methyl-2-(methylamino)pyrimidine-4-carbonyl]amino]-2-phenylpropanoic acid

C16H18N4O3 — CID 136552825

IUPAC2-[[6-methyl-2-(methylamino)pyrimidine-4-carbonyl]amino]-2-phenylpropanoic acid
SMILESCNc1nc(C)cc(C(=O)NC(C)(C(=O)O)c2ccccc2)n1
InChIInChI=1S/C16H18N4O3/c1-10-9-12(19-15(17-3)18-10)13(21)20-16(2,14(22)23)11-7-5-4-6-8-11/h4-9H,1-3H3,(H,20,21)(H,22,23)(H,17,18,19)
InChIKeyZMZPSTFTSYJZLQ-UHFFFAOYSA-N
MW314.35 g/mol
LogP1.56
Rot. Bonds5

About 2-[[6-methyl-2-(methylamino)pyrimidine-4-carbonyl]amino]-2-phenylpropanoic acid

2-[[6-methyl-2-(methylamino)pyrimidine-4-carbonyl]amino]-2-phenylpropanoic acid (PubChem CID 136552825) has the molecular formula C16H18N4O3 and a molecular weight of 314.35 g/mol. Its IUPAC name is 2-[[6-methyl-2-(methylamino)pyrimidine-4-carbonyl]amino]-2-phenylpropanoic acid.

Molecular Properties

Compound Name2-[[6-methyl-2-(methylamino)pyrimidine-4-carbonyl]amino]-2-phenylpropanoic acid
PubChem CID136552825
Molecular FormulaC16H18N4O3
Molecular Weight314.35 g/mol
Exact Mass314.14
IUPAC Name2-[[6-methyl-2-(methylamino)pyrimidine-4-carbonyl]amino]-2-phenylpropanoic acid
SMILESCNc1nc(C)cc(C(=O)NC(C)(C(=O)O)c2ccccc2)n1
InChIInChI=1S/C16H18N4O3/c1-10-9-12(19-15(17-3)18-10)13(21)20-16(2,14(22)23)11-7-5-4-6-8-11/h4-9H,1-3H3,(H,20,21)(H,22,23)(H,17,18,19)
InChIKeyZMZPSTFTSYJZLQ-UHFFFAOYSA-N
XLogP1.56
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.35
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-methyl-2-(methylamino)pyrimidine-4-carbonyl]amino]-2-phenylpropanoic acid?
The IUPAC name of 2-[[6-methyl-2-(methylamino)pyrimidine-4-carbonyl]amino]-2-phenylpropanoic acid (CID 136552825) is 2-[[6-methyl-2-(methylamino)pyrimidine-4-carbonyl]amino]-2-phenylpropanoic acid.
What is the SMILES notation for 2-[[6-methyl-2-(methylamino)pyrimidine-4-carbonyl]amino]-2-phenylpropanoic acid?
The canonical SMILES for 2-[[6-methyl-2-(methylamino)pyrimidine-4-carbonyl]amino]-2-phenylpropanoic acid is CNc1nc(C)cc(C(=O)NC(C)(C(=O)O)c2ccccc2)n1.
What is the InChIKey of 2-[[6-methyl-2-(methylamino)pyrimidine-4-carbonyl]amino]-2-phenylpropanoic acid?
The InChIKey is ZMZPSTFTSYJZLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O3/c1-10-9-12(19-15(17-3)18-10)13(21)20-16(2,14(22)23)11-7-5-4-6-8-11/h4-9H,1-3H3,(H,20,21)(H,22,23)(H,17,18,19).
What are the key properties of 2-[[6-methyl-2-(methylamino)pyrimidine-4-carbonyl]amino]-2-phenylpropanoic acid?
2-[[6-methyl-2-(methylamino)pyrimidine-4-carbonyl]amino]-2-phenylpropanoic acid has a molecular weight of 314.35 g/mol, XLogP of 1.56, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-methyl-2-(methylamino)pyrimidine-4-carbonyl]amino]-2-phenylpropanoic acid is sourced from PubChem (CID 136552825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).