2-methyl-3-[[6-oxo-5-(propylcarbamoyl)-1H-pyrimidine-2-carbonyl]amino]propanoic acid

C13H18N4O5 — CID 145057827

IUPAC2-methyl-3-[[6-oxo-5-(propylcarbamoyl)-1H-pyrimidine-2-carbonyl]amino]propanoic acid
SMILESCCCNC(=O)c1cnc(C(=O)NCC(C)C(=O)O)[nH]c1=O
InChIInChI=1S/C13H18N4O5/c1-3-4-14-10(18)8-6-15-9(17-11(8)19)12(20)16-5-7(2)13(21)22/h6-7H,3-5H2,1-2H3,(H,14,18)(H,16,20)(H,21,22)(H,15,17,19)
InChIKeyVGCYUKXRYXZZAB-UHFFFAOYSA-N
MW310.31 g/mol
LogP-0.64
Rot. Bonds7

About 2-methyl-3-[[6-oxo-5-(propylcarbamoyl)-1H-pyrimidine-2-carbonyl]amino]propanoic acid

2-methyl-3-[[6-oxo-5-(propylcarbamoyl)-1H-pyrimidine-2-carbonyl]amino]propanoic acid (PubChem CID 145057827) has the molecular formula C13H18N4O5 and a molecular weight of 310.31 g/mol. Its IUPAC name is 2-methyl-3-[[6-oxo-5-(propylcarbamoyl)-1H-pyrimidine-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[[6-oxo-5-(propylcarbamoyl)-1H-pyrimidine-2-carbonyl]amino]propanoic acid
PubChem CID145057827
Molecular FormulaC13H18N4O5
Molecular Weight310.31 g/mol
Exact Mass310.13
IUPAC Name2-methyl-3-[[6-oxo-5-(propylcarbamoyl)-1H-pyrimidine-2-carbonyl]amino]propanoic acid
SMILESCCCNC(=O)c1cnc(C(=O)NCC(C)C(=O)O)[nH]c1=O
InChIInChI=1S/C13H18N4O5/c1-3-4-14-10(18)8-6-15-9(17-11(8)19)12(20)16-5-7(2)13(21)22/h6-7H,3-5H2,1-2H3,(H,14,18)(H,16,20)(H,21,22)(H,15,17,19)
InChIKeyVGCYUKXRYXZZAB-UHFFFAOYSA-N
XLogP-0.64
TPSA141.25 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 5-0.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 2-methyl-3-[[6-oxo-5-(propylcarbamoyl)-1H-pyrimidine-2-carbonyl]amino]propanoic acid with MolForge

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Related Compounds

2-[(3-methoxy-2-methyl-3-oxopropyl)carbamoyl]-6-oxo-1H-pyrimidine-5-carboxylic acid
CID 121277872
3-[[5-[bis(phosphanyl)methylcarbamoyl]-6-oxo-1H-pyrimidine-2-carbonyl]amino]-2-methylpropanoic acid
CID 121279142
2-[(3-methoxy-3-oxopropyl)carbamoyl]-6-oxo-1H-pyrimidine-5-carboxylic acid
CID 130365728
2-[(3-ethoxy-3-oxopropyl)carbamoyl]-6-oxo-1H-pyrimidine-5-carboxylic acid
CID 130365739
2-[(3-ethoxy-2-methyl-3-oxopropyl)carbamoyl]-6-oxo-1H-pyrimidine-5-carboxylic acid
CID 130365775
6-oxo-5-(propylcarbamoyl)-1H-pyrimidine-2-carboxylic acid
CID 144556041
3-[(5-carbamoyl-6-oxo-1H-pyrimidine-2-carbonyl)amino]propanoic acid
CID 145549740
2-[(5-carbamoyl-6-oxo-1H-pyrimidine-2-carbonyl)amino]acetic acid
CID 145549742
3-[[5-(methylcarbamoyl)-6-oxo-1H-pyrimidine-2-carbonyl]amino]propanoic acid
CID 149260851
2-methyl-3-[(5-methyl-6-oxo-1H-pyrimidine-2-carbonyl)amino]propanoic acid
CID 145057810
2-(Acetamidomethyl)-4-hydroxypyrimidine-5-carboxylic acid
CID 165721726

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[[6-oxo-5-(propylcarbamoyl)-1H-pyrimidine-2-carbonyl]amino]propanoic acid?
The IUPAC name of 2-methyl-3-[[6-oxo-5-(propylcarbamoyl)-1H-pyrimidine-2-carbonyl]amino]propanoic acid (CID 145057827) is 2-methyl-3-[[6-oxo-5-(propylcarbamoyl)-1H-pyrimidine-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for 2-methyl-3-[[6-oxo-5-(propylcarbamoyl)-1H-pyrimidine-2-carbonyl]amino]propanoic acid?
The canonical SMILES for 2-methyl-3-[[6-oxo-5-(propylcarbamoyl)-1H-pyrimidine-2-carbonyl]amino]propanoic acid is CCCNC(=O)c1cnc(C(=O)NCC(C)C(=O)O)[nH]c1=O.
What is the InChIKey of 2-methyl-3-[[6-oxo-5-(propylcarbamoyl)-1H-pyrimidine-2-carbonyl]amino]propanoic acid?
The InChIKey is VGCYUKXRYXZZAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O5/c1-3-4-14-10(18)8-6-15-9(17-11(8)19)12(20)16-5-7(2)13(21)22/h6-7H,3-5H2,1-2H3,(H,14,18)(H,16,20)(H,21,22)(H,15,17,19).
What are the key properties of 2-methyl-3-[[6-oxo-5-(propylcarbamoyl)-1H-pyrimidine-2-carbonyl]amino]propanoic acid?
2-methyl-3-[[6-oxo-5-(propylcarbamoyl)-1H-pyrimidine-2-carbonyl]amino]propanoic acid has a molecular weight of 310.31 g/mol, XLogP of -0.64, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[[6-oxo-5-(propylcarbamoyl)-1H-pyrimidine-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 145057827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).