methyl 2-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanoate

C13H19N3O3 — CID 136958667

IUPACmethyl 2-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanoate
SMILESCOC(=O)C(Nc1cc(=O)[nH]c(C2CC2)n1)C(C)C
InChIInChI=1S/C13H19N3O3/c1-7(2)11(13(18)19-3)14-9-6-10(17)16-12(15-9)8-4-5-8/h6-8,11H,4-5H2,1-3H3,(H2,14,15,16,17)
InChIKeyJLCVGCTWNPAVAU-UHFFFAOYSA-N
MW265.31 g/mol
LogP1.26
Rot. Bonds5

About methyl 2-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanoate

methyl 2-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanoate (PubChem CID 136958667) has the molecular formula C13H19N3O3 and a molecular weight of 265.31 g/mol. Its IUPAC name is methyl 2-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanoate
PubChem CID136958667
Molecular FormulaC13H19N3O3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC Namemethyl 2-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanoate
SMILESCOC(=O)C(Nc1cc(=O)[nH]c(C2CC2)n1)C(C)C
InChIInChI=1S/C13H19N3O3/c1-7(2)11(13(18)19-3)14-9-6-10(17)16-12(15-9)8-4-5-8/h6-8,11H,4-5H2,1-3H3,(H2,14,15,16,17)
InChIKeyJLCVGCTWNPAVAU-UHFFFAOYSA-N
XLogP1.26
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanamide
CID 136784839
4-[(1-ethoxy-3-methylbutan-2-yl)amino]-2-propan-2-yl-1H-pyrimidin-6-one
CID 136824092
2-cyclopropyl-4-[(1-ethoxy-3-methylbutan-2-yl)amino]-1H-pyrimidin-6-one
CID 136824093
methyl 2-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]propanoate
CID 136956086
methyl 4-methyl-2-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]pentanoate
CID 136956433
methyl 3-methyl-2-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]butanoate
CID 136956436
methyl 3-methyl-2-[(6-oxo-1H-pyrimidin-4-yl)amino]butanoate
CID 136956438
4-[(1-methoxy-3-methylbutan-2-yl)amino]-2-methyl-1H-pyrimidin-6-one
CID 136956800
2-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)amino]propanoic acid
CID 136958427
2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]butanoic acid
CID 136958433
2-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid
CID 136958434
2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]pentanoic acid
CID 136958472

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanoate?
The IUPAC name of methyl 2-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanoate (CID 136958667) is methyl 2-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanoate?
The canonical SMILES for methyl 2-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanoate is COC(=O)C(Nc1cc(=O)[nH]c(C2CC2)n1)C(C)C.
What is the InChIKey of methyl 2-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanoate?
The InChIKey is JLCVGCTWNPAVAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3/c1-7(2)11(13(18)19-3)14-9-6-10(17)16-12(15-9)8-4-5-8/h6-8,11H,4-5H2,1-3H3,(H2,14,15,16,17).
What are the key properties of methyl 2-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanoate?
methyl 2-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanoate has a molecular weight of 265.31 g/mol, XLogP of 1.26, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanoate is sourced from PubChem (CID 136958667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).