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

C12H17N3O3 — CID 136958657

IUPAC3-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)c1cc(=O)[nH]c(C2CC2)n1)C(=O)O
InChIInChI=1S/C12H17N3O3/c1-7(12(17)18)6-15(2)9-5-10(16)14-11(13-9)8-3-4-8/h5,7-8H,3-4,6H2,1-2H3,(H,17,18)(H,13,14,16)
InChIKeyKAHNGVVRVAUSOP-UHFFFAOYSA-N
MW251.29 g/mol
LogP0.80
Rot. Bonds5

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

3-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)-methylamino]-2-methylpropanoic acid (PubChem CID 136958657) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is 3-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)-methylamino]-2-methylpropanoic acid
PubChem CID136958657
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name3-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)c1cc(=O)[nH]c(C2CC2)n1)C(=O)O
InChIInChI=1S/C12H17N3O3/c1-7(12(17)18)6-15(2)9-5-10(16)14-11(13-9)8-3-4-8/h5,7-8H,3-4,6H2,1-2H3,(H,17,18)(H,13,14,16)
InChIKeyKAHNGVVRVAUSOP-UHFFFAOYSA-N
XLogP0.80
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)-methylamino]-N,N-dimethylacetamide
CID 137009112
methyl 2-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)-methylamino]acetate
CID 137007497
2-[butan-2-yl-(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)amino]acetic acid
CID 136958534
2-cyclopropyl-4-[5-hydroxypentyl(methyl)amino]-1H-pyrimidin-6-one
CID 136766326
2-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)-ethylamino]acetic acid
CID 136958564
2-cyclopropyl-4-[3-hydroxypropyl(propan-2-yl)amino]-1H-pyrimidin-6-one
CID 136989571
methyl 2-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)-(2-methoxy-2-oxoethyl)amino]acetate
CID 137007673
2-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)amino]-3-methoxypropanoic acid
CID 136959362
4-[bis(cyclopropylmethyl)amino]-2-cyclopropyl-1H-pyrimidin-6-one
CID 137009734
4-[(5-amino-2-chlorophenyl)methyl-methylamino]-2-cyclopropyl-1H-pyrimidin-6-one
CID 136979346
2-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)-propylamino]-N-methylacetamide
CID 137009357
2-cyclopropyl-4-(5-methylhexan-2-ylamino)-1H-pyrimidin-6-one
CID 137016449

Frequently Asked Questions

What is the IUPAC name of 3-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)-methylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)-methylamino]-2-methylpropanoic acid (CID 136958657) is 3-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)-methylamino]-2-methylpropanoic acid is CC(CN(C)c1cc(=O)[nH]c(C2CC2)n1)C(=O)O.
What is the InChIKey of 3-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)-methylamino]-2-methylpropanoic acid?
The InChIKey is KAHNGVVRVAUSOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-7(12(17)18)6-15(2)9-5-10(16)14-11(13-9)8-3-4-8/h5,7-8H,3-4,6H2,1-2H3,(H,17,18)(H,13,14,16).
What are the key properties of 3-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)-methylamino]-2-methylpropanoic acid?
3-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)-methylamino]-2-methylpropanoic acid has a molecular weight of 251.29 g/mol, XLogP of 0.80, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 136958657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).