4-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]oxolane-3-carboxylic acid

C12H17N3O4 — CID 137015861

IUPAC4-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]oxolane-3-carboxylic acid
SMILESCC(C)c1nc(NC2COCC2C(=O)O)cc(=O)[nH]1
InChIInChI=1S/C12H17N3O4/c1-6(2)11-14-9(3-10(16)15-11)13-8-5-19-4-7(8)12(17)18/h3,6-8H,4-5H2,1-2H3,(H,17,18)(H2,13,14,15,16)
InChIKeyBWXIXIXTUFSURB-UHFFFAOYSA-N
MW267.28 g/mol
LogP0.40
Rot. Bonds4

About 4-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]oxolane-3-carboxylic acid

4-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]oxolane-3-carboxylic acid (PubChem CID 137015861) has the molecular formula C12H17N3O4 and a molecular weight of 267.28 g/mol. Its IUPAC name is 4-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name4-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]oxolane-3-carboxylic acid
PubChem CID137015861
Molecular FormulaC12H17N3O4
Molecular Weight267.28 g/mol
Exact Mass267.12
IUPAC Name4-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]oxolane-3-carboxylic acid
SMILESCC(C)c1nc(NC2COCC2C(=O)O)cc(=O)[nH]1
InChIInChI=1S/C12H17N3O4/c1-6(2)11-14-9(3-10(16)15-11)13-8-5-19-4-7(8)12(17)18/h3,6-8H,4-5H2,1-2H3,(H,17,18)(H2,13,14,15,16)
InChIKeyBWXIXIXTUFSURB-UHFFFAOYSA-N
XLogP0.40
TPSA104.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 50.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

cis-(1R,3S)-3-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]cyclopentane-1-carboxylic acid
CID 136876806
4-[(2,6-dimethylpyrimidin-4-yl)amino]oxolane-3-carboxylic acid
CID 66240895
4-[(4-methylcyclohexyl)amino]-2-propan-2-yl-1H-pyrimidin-6-one
CID 136973804
4-[[2-(hydroxymethyl)cyclohexyl]amino]-2-propan-2-yl-1H-pyrimidin-6-one
CID 136746833
4-(cyclooctylamino)-2-propan-2-yl-1H-pyrimidin-6-one
CID 136973651
(3S,4S)-4-methyl-1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)pyrrolidine-3-carboxylic acid
CID 136954404
1-methyl-2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid
CID 136972367
N-methyl-2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]propanamide
CID 137016251
2-methyl-3-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]butanoic acid
CID 137015941
2-ethyl-2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]butanoic acid
CID 136959297
2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]acetamide
CID 136973538
methyl 2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]acetate
CID 136973721

Frequently Asked Questions

What is the IUPAC name of 4-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]oxolane-3-carboxylic acid?
The IUPAC name of 4-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]oxolane-3-carboxylic acid (CID 137015861) is 4-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]oxolane-3-carboxylic acid.
What is the SMILES notation for 4-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]oxolane-3-carboxylic acid?
The canonical SMILES for 4-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]oxolane-3-carboxylic acid is CC(C)c1nc(NC2COCC2C(=O)O)cc(=O)[nH]1.
What is the InChIKey of 4-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]oxolane-3-carboxylic acid?
The InChIKey is BWXIXIXTUFSURB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4/c1-6(2)11-14-9(3-10(16)15-11)13-8-5-19-4-7(8)12(17)18/h3,6-8H,4-5H2,1-2H3,(H,17,18)(H2,13,14,15,16).
What are the key properties of 4-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]oxolane-3-carboxylic acid?
4-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]oxolane-3-carboxylic acid has a molecular weight of 267.28 g/mol, XLogP of 0.40, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]oxolane-3-carboxylic acid is sourced from PubChem (CID 137015861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).