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

C12H13N3O3 — CID 136972286

IUPAC2-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)amino]pent-4-ynoic acid
SMILESC#CCC(Nc1cc(=O)[nH]c(C2CC2)n1)C(=O)O
InChIInChI=1S/C12H13N3O3/c1-2-3-8(12(17)18)13-9-6-10(16)15-11(14-9)7-4-5-7/h1,6-8H,3-5H2,(H,17,18)(H2,13,14,15,16)
InChIKeyWJDVJGJVFPZDOA-UHFFFAOYSA-N
MW247.25 g/mol
LogP0.54
Rot. Bonds5

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

2-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)amino]pent-4-ynoic acid (PubChem CID 136972286) has the molecular formula C12H13N3O3 and a molecular weight of 247.25 g/mol. Its IUPAC name is 2-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)amino]pent-4-ynoic acid.

Molecular Properties

Compound Name2-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)amino]pent-4-ynoic acid
PubChem CID136972286
Molecular FormulaC12H13N3O3
Molecular Weight247.25 g/mol
Exact Mass247.10
IUPAC Name2-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)amino]pent-4-ynoic acid
SMILESC#CCC(Nc1cc(=O)[nH]c(C2CC2)n1)C(=O)O
InChIInChI=1S/C12H13N3O3/c1-2-3-8(12(17)18)13-9-6-10(16)15-11(14-9)7-4-5-7/h1,6-8H,3-5H2,(H,17,18)(H2,13,14,15,16)
InChIKeyWJDVJGJVFPZDOA-UHFFFAOYSA-N
XLogP0.54
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 50.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)amino]-3-methoxypropanoic acid
CID 136959362
2-cyclopropyl-2-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)amino]acetic acid
CID 136958788
2-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)amino]-N-propan-2-ylpropanamide
CID 136976806
2-cyclopropyl-4-(5-methylhexan-2-ylamino)-1H-pyrimidin-6-one
CID 137016449
2-cyclopropyl-4-(1-cyclopropylethylamino)-1H-pyrimidin-6-one
CID 136973985
2-cyclopropyl-4-[(1-ethoxy-3-methylbutan-2-yl)amino]-1H-pyrimidin-6-one
CID 136824093
2-cyclopropyl-4-(2-hydroxyethylamino)-1H-pyrimidin-6-one
CID 136973817
2-cyclopropyl-4-(2-methylbut-3-yn-2-ylamino)-1H-pyrimidin-6-one
CID 136975839
5-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)amino]pentanoic acid
CID 136958938
tert-butyl N-[2-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)amino]ethyl]carbamate
CID 136977515
4-(cyclobutylmethylamino)-2-cyclopropyl-1H-pyrimidin-6-one
CID 136973893
4-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)amino]butanamide
CID 136974135

Frequently Asked Questions

What is the IUPAC name of 2-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)amino]pent-4-ynoic acid?
The IUPAC name of 2-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)amino]pent-4-ynoic acid (CID 136972286) is 2-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)amino]pent-4-ynoic acid.
What is the SMILES notation for 2-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)amino]pent-4-ynoic acid?
The canonical SMILES for 2-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)amino]pent-4-ynoic acid is C#CCC(Nc1cc(=O)[nH]c(C2CC2)n1)C(=O)O.
What is the InChIKey of 2-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)amino]pent-4-ynoic acid?
The InChIKey is WJDVJGJVFPZDOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3/c1-2-3-8(12(17)18)13-9-6-10(16)15-11(14-9)7-4-5-7/h1,6-8H,3-5H2,(H,17,18)(H2,13,14,15,16).
What are the key properties of 2-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)amino]pent-4-ynoic acid?
2-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)amino]pent-4-ynoic acid has a molecular weight of 247.25 g/mol, XLogP of 0.54, 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]pent-4-ynoic acid is sourced from PubChem (CID 136972286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).