2-cyclopropyl-4-(2-methylbut-3-yn-2-ylamino)-1H-pyrimidin-6-one

C12H15N3O — CID 136975839

IUPAC2-cyclopropyl-4-(2-methylbut-3-yn-2-ylamino)-1H-pyrimidin-6-one
SMILESC#CC(C)(C)Nc1cc(=O)[nH]c(C2CC2)n1
InChIInChI=1S/C12H15N3O/c1-4-12(2,3)15-9-7-10(16)14-11(13-9)8-5-6-8/h1,7-8H,5-6H2,2-3H3,(H2,13,14,15,16)
InChIKeyONTCYDRLBMMKHM-UHFFFAOYSA-N
MW217.27 g/mol
LogP1.47
Rot. Bonds3

About 2-cyclopropyl-4-(2-methylbut-3-yn-2-ylamino)-1H-pyrimidin-6-one

2-cyclopropyl-4-(2-methylbut-3-yn-2-ylamino)-1H-pyrimidin-6-one (PubChem CID 136975839) has the molecular formula C12H15N3O and a molecular weight of 217.27 g/mol. Its IUPAC name is 2-cyclopropyl-4-(2-methylbut-3-yn-2-ylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-cyclopropyl-4-(2-methylbut-3-yn-2-ylamino)-1H-pyrimidin-6-one
PubChem CID136975839
Molecular FormulaC12H15N3O
Molecular Weight217.27 g/mol
Exact Mass217.12
IUPAC Name2-cyclopropyl-4-(2-methylbut-3-yn-2-ylamino)-1H-pyrimidin-6-one
SMILESC#CC(C)(C)Nc1cc(=O)[nH]c(C2CC2)n1
InChIInChI=1S/C12H15N3O/c1-4-12(2,3)15-9-7-10(16)14-11(13-9)8-5-6-8/h1,7-8H,5-6H2,2-3H3,(H2,13,14,15,16)
InChIKeyONTCYDRLBMMKHM-UHFFFAOYSA-N
XLogP1.47
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-cyclopropyl-4-(2-methylpentan-2-ylamino)-1H-pyrimidin-6-one
CID 136977049
2-cyclopropyl-4-(2,2-dimethylbutylamino)-1H-pyrimidin-6-one
CID 136768845
2-cyclopropyl-4-(1-cyclopropylethylamino)-1H-pyrimidin-6-one
CID 136973985
2-cyclopropyl-4-[[2-(dimethylamino)-2-methylpropyl]amino]-1H-pyrimidin-6-one
CID 136975056
2-cyclopropyl-4-[(1-hydroxy-2-phenylpropan-2-yl)amino]-1H-pyrimidin-6-one
CID 136803028
4-[(1-amino-2-phenylpropan-2-yl)amino]-2-cyclopropyl-1H-pyrimidin-6-one
CID 136803039
4-[(4-amino-2,2-dimethylbutyl)amino]-2-cyclopropyl-1H-pyrimidin-6-one
CID 136987597
2-cyclopropyl-4-(2-hydroxyethylamino)-1H-pyrimidin-6-one
CID 136973817
2-cyclopropyl-4-(3-cyclopropylpropylamino)-1H-pyrimidin-6-one
CID 137016695
2-cyclopropyl-4-[2-(ethylamino)ethylamino]-1H-pyrimidin-6-one
CID 136977841
4-(cyclobutylmethylamino)-2-cyclopropyl-1H-pyrimidin-6-one
CID 136973893
2-cyclopropyl-4-(piperidin-1-ylamino)-1H-pyrimidin-6-one
CID 136976656

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-4-(2-methylbut-3-yn-2-ylamino)-1H-pyrimidin-6-one?
The IUPAC name of 2-cyclopropyl-4-(2-methylbut-3-yn-2-ylamino)-1H-pyrimidin-6-one (CID 136975839) is 2-cyclopropyl-4-(2-methylbut-3-yn-2-ylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-cyclopropyl-4-(2-methylbut-3-yn-2-ylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 2-cyclopropyl-4-(2-methylbut-3-yn-2-ylamino)-1H-pyrimidin-6-one is C#CC(C)(C)Nc1cc(=O)[nH]c(C2CC2)n1.
What is the InChIKey of 2-cyclopropyl-4-(2-methylbut-3-yn-2-ylamino)-1H-pyrimidin-6-one?
The InChIKey is ONTCYDRLBMMKHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O/c1-4-12(2,3)15-9-7-10(16)14-11(13-9)8-5-6-8/h1,7-8H,5-6H2,2-3H3,(H2,13,14,15,16).
What are the key properties of 2-cyclopropyl-4-(2-methylbut-3-yn-2-ylamino)-1H-pyrimidin-6-one?
2-cyclopropyl-4-(2-methylbut-3-yn-2-ylamino)-1H-pyrimidin-6-one has a molecular weight of 217.27 g/mol, XLogP of 1.47, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-4-(2-methylbut-3-yn-2-ylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 136975839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).