4-[(4,6-dimethoxypyrimidin-2-yl)amino]-4-oxobutanoic acid

C10H13N3O5 — CID 107624804

IUPAC4-[(4,6-dimethoxypyrimidin-2-yl)amino]-4-oxobutanoic acid
SMILESCOc1cc(OC)nc(NC(=O)CCC(=O)O)n1
InChIInChI=1S/C10H13N3O5/c1-17-7-5-8(18-2)13-10(12-7)11-6(14)3-4-9(15)16/h5H,3-4H2,1-2H3,(H,15,16)(H,11,12,13,14)
InChIKeyKVFMMJXZFSACMU-UHFFFAOYSA-N
MW255.23 g/mol
LogP0.30
Rot. Bonds6

About 4-[(4,6-dimethoxypyrimidin-2-yl)amino]-4-oxobutanoic acid

4-[(4,6-dimethoxypyrimidin-2-yl)amino]-4-oxobutanoic acid (PubChem CID 107624804) has the molecular formula C10H13N3O5 and a molecular weight of 255.23 g/mol. Its IUPAC name is 4-[(4,6-dimethoxypyrimidin-2-yl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(4,6-dimethoxypyrimidin-2-yl)amino]-4-oxobutanoic acid
PubChem CID107624804
Molecular FormulaC10H13N3O5
Molecular Weight255.23 g/mol
Exact Mass255.09
IUPAC Name4-[(4,6-dimethoxypyrimidin-2-yl)amino]-4-oxobutanoic acid
SMILESCOc1cc(OC)nc(NC(=O)CCC(=O)O)n1
InChIInChI=1S/C10H13N3O5/c1-17-7-5-8(18-2)13-10(12-7)11-6(14)3-4-9(15)16/h5H,3-4H2,1-2H3,(H,15,16)(H,11,12,13,14)
InChIKeyKVFMMJXZFSACMU-UHFFFAOYSA-N
XLogP0.30
TPSA110.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.23
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4,6-dimethoxypyrimidin-2-yl)-3-oxobutanamide
CID 117058957
2-anilino-N-(4,6-dimethoxypyrimidin-2-yl)acetamide
CID 103606554
N-(4,6-dimethoxypyrimidin-2-yl)carbamate
CID 22648732
2-(cyclopropylmethylamino)-N-(4,6-dimethoxypyrimidin-2-yl)acetamide
CID 107625783
N-(4-chloro-6-methoxypyrimidin-2-yl)-3-(ethylamino)propanamide
CID 114052879
1-(4,6-dimethoxypyrimidin-2-yl)-3-hydroxyurea
CID 134822106
5-[(4-methoxy-6-methylpyrimidin-2-yl)amino]-3-methyl-5-oxopentanoic acid
CID 107605563
N-(4,6-dimethoxypyrimidin-2-yl)benzamide
CID 4270193
3-[(4,6-dimethoxypyrimidin-2-yl)sulfamoyl-methylamino]propanoic acid
CID 107624901
N-(4,6-dimethoxypyrimidin-2-yl)-2-hydroxy-2-methylpropanamide
CID 107626294
N-(4,6-dimethoxypyrimidin-2-yl)-2-piperazin-1-ylacetamide;hydrochloride
CID 17221317
2-[1-[(4,6-dimethoxypyrimidin-2-yl)carbamoyl]azetidin-3-yl]acetic acid
CID 107629128

Frequently Asked Questions

What is the IUPAC name of 4-[(4,6-dimethoxypyrimidin-2-yl)amino]-4-oxobutanoic acid?
The IUPAC name of 4-[(4,6-dimethoxypyrimidin-2-yl)amino]-4-oxobutanoic acid (CID 107624804) is 4-[(4,6-dimethoxypyrimidin-2-yl)amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[(4,6-dimethoxypyrimidin-2-yl)amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[(4,6-dimethoxypyrimidin-2-yl)amino]-4-oxobutanoic acid is COc1cc(OC)nc(NC(=O)CCC(=O)O)n1.
What is the InChIKey of 4-[(4,6-dimethoxypyrimidin-2-yl)amino]-4-oxobutanoic acid?
The InChIKey is KVFMMJXZFSACMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O5/c1-17-7-5-8(18-2)13-10(12-7)11-6(14)3-4-9(15)16/h5H,3-4H2,1-2H3,(H,15,16)(H,11,12,13,14).
What are the key properties of 4-[(4,6-dimethoxypyrimidin-2-yl)amino]-4-oxobutanoic acid?
4-[(4,6-dimethoxypyrimidin-2-yl)amino]-4-oxobutanoic acid has a molecular weight of 255.23 g/mol, XLogP of 0.30, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,6-dimethoxypyrimidin-2-yl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 107624804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).