N-(4,6-dimethoxypyrimidin-2-yl)-3-oxobutanamide

C10H13N3O4 — CID 117058957

IUPACN-(4,6-dimethoxypyrimidin-2-yl)-3-oxobutanamide
SMILESCOc1cc(OC)nc(NC(=O)CC(C)=O)n1
InChIInChI=1S/C10H13N3O4/c1-6(14)4-7(15)11-10-12-8(16-2)5-9(13-10)17-3/h5H,4H2,1-3H3,(H,11,12,13,15)
InChIKeyIYAGBQQIGNWFGL-UHFFFAOYSA-N
MW239.23 g/mol
LogP0.41
Rot. Bonds5

About N-(4,6-dimethoxypyrimidin-2-yl)-3-oxobutanamide

N-(4,6-dimethoxypyrimidin-2-yl)-3-oxobutanamide (PubChem CID 117058957) has the molecular formula C10H13N3O4 and a molecular weight of 239.23 g/mol. Its IUPAC name is N-(4,6-dimethoxypyrimidin-2-yl)-3-oxobutanamide.

Molecular Properties

Compound NameN-(4,6-dimethoxypyrimidin-2-yl)-3-oxobutanamide
PubChem CID117058957
Molecular FormulaC10H13N3O4
Molecular Weight239.23 g/mol
Exact Mass239.09
IUPAC NameN-(4,6-dimethoxypyrimidin-2-yl)-3-oxobutanamide
SMILESCOc1cc(OC)nc(NC(=O)CC(C)=O)n1
InChIInChI=1S/C10H13N3O4/c1-6(14)4-7(15)11-10-12-8(16-2)5-9(13-10)17-3/h5H,4H2,1-3H3,(H,11,12,13,15)
InChIKeyIYAGBQQIGNWFGL-UHFFFAOYSA-N
XLogP0.41
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.23
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

4-[(4,6-dimethoxypyrimidin-2-yl)amino]-4-oxobutanoic acid
CID 107624804
N-(4,6-dimethoxypyrimidin-2-yl)carbamate
CID 22648732
2-(cyclopropylmethylamino)-N-(4,6-dimethoxypyrimidin-2-yl)acetamide
CID 107625783
1-(4,6-dimethoxypyrimidin-2-yl)-3-hydroxyurea
CID 134822106
2-anilino-N-(4,6-dimethoxypyrimidin-2-yl)acetamide
CID 103606554
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
N-(4-chloro-6-methoxypyrimidin-2-yl)-3-methoxy-3-methylbutanamide
CID 114053516
2-amino-N-(4,6-dimethoxypyrimidin-2-yl)-3-methoxypropanamide
CID 107625774
N-(4,6-dimethoxypyrimidin-2-yl)benzamide
CID 4270193
N-(4-chloro-6-methoxypyrimidin-2-yl)-3-(ethylamino)propanamide
CID 114052879
1-(aminomethyl)-N-(4,6-dimethoxypyrimidin-2-yl)cyclopropane-1-carboxamide
CID 107624981

Frequently Asked Questions

What is the IUPAC name of N-(4,6-dimethoxypyrimidin-2-yl)-3-oxobutanamide?
The IUPAC name of N-(4,6-dimethoxypyrimidin-2-yl)-3-oxobutanamide (CID 117058957) is N-(4,6-dimethoxypyrimidin-2-yl)-3-oxobutanamide.
What is the SMILES notation for N-(4,6-dimethoxypyrimidin-2-yl)-3-oxobutanamide?
The canonical SMILES for N-(4,6-dimethoxypyrimidin-2-yl)-3-oxobutanamide is COc1cc(OC)nc(NC(=O)CC(C)=O)n1.
What is the InChIKey of N-(4,6-dimethoxypyrimidin-2-yl)-3-oxobutanamide?
The InChIKey is IYAGBQQIGNWFGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O4/c1-6(14)4-7(15)11-10-12-8(16-2)5-9(13-10)17-3/h5H,4H2,1-3H3,(H,11,12,13,15).
What are the key properties of N-(4,6-dimethoxypyrimidin-2-yl)-3-oxobutanamide?
N-(4,6-dimethoxypyrimidin-2-yl)-3-oxobutanamide has a molecular weight of 239.23 g/mol, XLogP of 0.41, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,6-dimethoxypyrimidin-2-yl)-3-oxobutanamide is sourced from PubChem (CID 117058957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).