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

C12H17N3O3 — CID 136958672

IUPAC2-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanoic acid
SMILESCC(C)C(Nc1cc(=O)[nH]c(C2CC2)n1)C(=O)O
InChIInChI=1S/C12H17N3O3/c1-6(2)10(12(17)18)13-8-5-9(16)15-11(14-8)7-3-4-7/h5-7,10H,3-4H2,1-2H3,(H,17,18)(H2,13,14,15,16)
InChIKeyXHCBHJXGKMRWBI-UHFFFAOYSA-N
MW251.29 g/mol
LogP1.17
Rot. Bonds5

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

2-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanoic acid (PubChem CID 136958672) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is 2-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanoic acid
PubChem CID136958672
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name2-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanoic acid
SMILESCC(C)C(Nc1cc(=O)[nH]c(C2CC2)n1)C(=O)O
InChIInChI=1S/C12H17N3O3/c1-6(2)10(12(17)18)13-8-5-9(16)15-11(14-8)7-3-4-7/h5-7,10H,3-4H2,1-2H3,(H,17,18)(H2,13,14,15,16)
InChIKeyXHCBHJXGKMRWBI-UHFFFAOYSA-N
XLogP1.17
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 51.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-3-methylbutanoic acid;4-methyl-2-propan-2-yl-1H-pyrimidin-6-one
CID 136448645
2-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)-[2-(dimethylamino)ethyl]amino]acetic acid
CID 136734032
2-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanamide
CID 136784839
2-cyclopropyl-4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-1H-pyrimidin-6-one
CID 136949434
methyl 3-methyl-2-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)amino]butanoate
CID 136956436
2-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)-methylamino]acetic acid
CID 136958336
4-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]butanoic acid
CID 136958378
4-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid
CID 136958379
4-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)-methylamino]butanoic acid
CID 136958398
3-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]butanoic acid
CID 136958404
3-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)amino]butanoic acid
CID 136958405
2-[(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)amino]propanoic acid
CID 136958426

Frequently Asked Questions

What is the IUPAC name of 2-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanoic acid?
The IUPAC name of 2-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanoic acid (CID 136958672) is 2-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanoic acid is CC(C)C(Nc1cc(=O)[nH]c(C2CC2)n1)C(=O)O.
What is the InChIKey of 2-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanoic acid?
The InChIKey is XHCBHJXGKMRWBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-6(2)10(12(17)18)13-8-5-9(16)15-11(14-8)7-3-4-7/h5-7,10H,3-4H2,1-2H3,(H,17,18)(H2,13,14,15,16).
What are the key properties of 2-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanoic acid?
2-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanoic acid has a molecular weight of 251.29 g/mol, XLogP of 1.17, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)amino]-3-methylbutanoic acid is sourced from PubChem (CID 136958672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).