3-amino-4-[(4-methoxy-6-methylpyrimidin-2-yl)amino]-4-oxobutanoic acid

C10H14N4O4 — CID 107600043

IUPAC3-amino-4-[(4-methoxy-6-methylpyrimidin-2-yl)amino]-4-oxobutanoic acid
SMILESCOc1cc(C)nc(NC(=O)C(N)CC(=O)O)n1
InChIInChI=1S/C10H14N4O4/c1-5-3-7(18-2)13-10(12-5)14-9(17)6(11)4-8(15)16/h3,6H,4,11H2,1-2H3,(H,15,16)(H,12,13,14,17)
InChIKeyFKXDIMHUIDKKSC-UHFFFAOYSA-N
MW254.25 g/mol
LogP-0.47
Rot. Bonds5

About 3-amino-4-[(4-methoxy-6-methylpyrimidin-2-yl)amino]-4-oxobutanoic acid

3-amino-4-[(4-methoxy-6-methylpyrimidin-2-yl)amino]-4-oxobutanoic acid (PubChem CID 107600043) has the molecular formula C10H14N4O4 and a molecular weight of 254.25 g/mol. Its IUPAC name is 3-amino-4-[(4-methoxy-6-methylpyrimidin-2-yl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-amino-4-[(4-methoxy-6-methylpyrimidin-2-yl)amino]-4-oxobutanoic acid
PubChem CID107600043
Molecular FormulaC10H14N4O4
Molecular Weight254.25 g/mol
Exact Mass254.10
IUPAC Name3-amino-4-[(4-methoxy-6-methylpyrimidin-2-yl)amino]-4-oxobutanoic acid
SMILESCOc1cc(C)nc(NC(=O)C(N)CC(=O)O)n1
InChIInChI=1S/C10H14N4O4/c1-5-3-7(18-2)13-10(12-5)14-9(17)6(11)4-8(15)16/h3,6H,4,11H2,1-2H3,(H,15,16)(H,12,13,14,17)
InChIKeyFKXDIMHUIDKKSC-UHFFFAOYSA-N
XLogP-0.47
TPSA127.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.25
LogP ≤ 5-0.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-amino-N-(4-methoxy-6-methylpyrimidin-2-yl)pentanamide
CID 107600196
(2S)-2-amino-N-(4-methoxy-6-methylpyrimidin-2-yl)pentanamide
CID 107600159
5-[(4-methoxy-6-methylpyrimidin-2-yl)amino]-3-methyl-5-oxopentanoic acid
CID 107605563
3-amino-N-(4-methoxy-6-methylpyrimidin-2-yl)-5,5-dimethylhexanamide
CID 107600194
2-amino-N-(4,6-dimethoxypyrimidin-2-yl)-3-methoxypropanamide
CID 107625774
3-cyclopropyl-3-[(4-methoxy-6-methylpyrimidin-2-yl)carbamoylamino]propanoic acid
CID 107602108
2-cyano-N-(4-methoxy-6-methylpyrimidin-2-yl)propanamide
CID 107600321
2-carbamothioyl-N-(4-methoxy-6-methylpyrimidin-2-yl)pentanamide
CID 107600470
2-hydrazinyl-N-(4-methoxy-6-methylpyrimidin-2-yl)-2-oxoacetamide
CID 107602431
2-[(4-methoxy-6-methylpyrimidin-2-yl)carbamoylamino]-2-methylpropanoic acid
CID 107602133
(3S)-3-(aminomethyl)-N-(4-methoxy-6-methylpyrimidin-2-yl)-5-methylhexanamide
CID 107600110
(2S)-2-amino-N-(4,6-dimethoxypyrimidin-2-yl)-3-methylpentanamide
CID 107625737

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[(4-methoxy-6-methylpyrimidin-2-yl)amino]-4-oxobutanoic acid?
The IUPAC name of 3-amino-4-[(4-methoxy-6-methylpyrimidin-2-yl)amino]-4-oxobutanoic acid (CID 107600043) is 3-amino-4-[(4-methoxy-6-methylpyrimidin-2-yl)amino]-4-oxobutanoic acid.
What is the SMILES notation for 3-amino-4-[(4-methoxy-6-methylpyrimidin-2-yl)amino]-4-oxobutanoic acid?
The canonical SMILES for 3-amino-4-[(4-methoxy-6-methylpyrimidin-2-yl)amino]-4-oxobutanoic acid is COc1cc(C)nc(NC(=O)C(N)CC(=O)O)n1.
What is the InChIKey of 3-amino-4-[(4-methoxy-6-methylpyrimidin-2-yl)amino]-4-oxobutanoic acid?
The InChIKey is FKXDIMHUIDKKSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4O4/c1-5-3-7(18-2)13-10(12-5)14-9(17)6(11)4-8(15)16/h3,6H,4,11H2,1-2H3,(H,15,16)(H,12,13,14,17).
What are the key properties of 3-amino-4-[(4-methoxy-6-methylpyrimidin-2-yl)amino]-4-oxobutanoic acid?
3-amino-4-[(4-methoxy-6-methylpyrimidin-2-yl)amino]-4-oxobutanoic acid has a molecular weight of 254.25 g/mol, XLogP of -0.47, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[(4-methoxy-6-methylpyrimidin-2-yl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 107600043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).