2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylamino]-2-methylbutanoic acid

C12H18N4O5 — CID 107629350

IUPAC2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylamino]-2-methylbutanoic acid
SMILESCCC(C)(NC(=O)Nc1nc(OC)cc(OC)n1)C(=O)O
InChIInChI=1S/C12H18N4O5/c1-5-12(2,9(17)18)16-11(19)15-10-13-7(20-3)6-8(14-10)21-4/h6H,5H2,1-4H3,(H,17,18)(H2,13,14,15,16,19)
InChIKeyWMHUYSWNKQMBIF-UHFFFAOYSA-N
MW298.30 g/mol
LogP0.87
Rot. Bonds6

About 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylamino]-2-methylbutanoic acid

2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylamino]-2-methylbutanoic acid (PubChem CID 107629350) has the molecular formula C12H18N4O5 and a molecular weight of 298.30 g/mol. Its IUPAC name is 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylamino]-2-methylbutanoic acid.

Molecular Properties

Compound Name2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylamino]-2-methylbutanoic acid
PubChem CID107629350
Molecular FormulaC12H18N4O5
Molecular Weight298.30 g/mol
Exact Mass298.13
IUPAC Name2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylamino]-2-methylbutanoic acid
SMILESCCC(C)(NC(=O)Nc1nc(OC)cc(OC)n1)C(=O)O
InChIInChI=1S/C12H18N4O5/c1-5-12(2,9(17)18)16-11(19)15-10-13-7(20-3)6-8(14-10)21-4/h6H,5H2,1-4H3,(H,17,18)(H2,13,14,15,16,19)
InChIKeyWMHUYSWNKQMBIF-UHFFFAOYSA-N
XLogP0.87
TPSA122.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 50.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(4-methoxy-6-methylpyrimidin-2-yl)carbamoylamino]-2-methylpropanoic acid
CID 107602133
1-(4,6-dimethoxypyrimidin-2-yl)-3-hydroxyurea
CID 134822106
2-[(4,6-dimethoxypyrimidin-2-yl)amino]-2-ethylbutanoic acid
CID 115354788
(2S)-2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylamino]pentanoic acid
CID 107629256
2-[(4,6-dimethoxypyrimidin-2-yl)amino]-2-methylpropanoic acid
CID 115354713
N-(4,6-dimethoxypyrimidin-2-yl)-2-hydroxy-2-methylpropanamide
CID 107626294
(2R)-2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylamino]-4-hydroxybutanoic acid
CID 107829628
1-(4,6-dimethoxypyrimidin-2-yl)-3-hexylurea
CID 27255463
4-[(4,6-dimethoxypyrimidin-2-yl)amino]-4-oxobutanoic acid
CID 107624804
N-(4,6-dimethoxypyrimidin-2-yl)carbamate
CID 22648732
2-methyl-2-[(2,4,6-tribromophenyl)carbamoylamino]butanoic acid
CID 79799059
N-(4,6-dimethoxypyrimidin-2-yl)-3-oxobutanamide
CID 117058957

Frequently Asked Questions

What is the IUPAC name of 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylamino]-2-methylbutanoic acid?
The IUPAC name of 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylamino]-2-methylbutanoic acid (CID 107629350) is 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylamino]-2-methylbutanoic acid.
What is the SMILES notation for 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylamino]-2-methylbutanoic acid?
The canonical SMILES for 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylamino]-2-methylbutanoic acid is CCC(C)(NC(=O)Nc1nc(OC)cc(OC)n1)C(=O)O.
What is the InChIKey of 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylamino]-2-methylbutanoic acid?
The InChIKey is WMHUYSWNKQMBIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O5/c1-5-12(2,9(17)18)16-11(19)15-10-13-7(20-3)6-8(14-10)21-4/h6H,5H2,1-4H3,(H,17,18)(H2,13,14,15,16,19).
What are the key properties of 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylamino]-2-methylbutanoic acid?
2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylamino]-2-methylbutanoic acid has a molecular weight of 298.30 g/mol, XLogP of 0.87, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylamino]-2-methylbutanoic acid is sourced from PubChem (CID 107629350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).