4-(3-methylbut-2-enylamino)-2-propan-2-yl-1H-pyrimidin-6-one

C12H19N3O — CID 136679984

IUPAC4-(3-methylbut-2-enylamino)-2-propan-2-yl-1H-pyrimidin-6-one
SMILESCC(C)=CCNc1cc(=O)[nH]c(C(C)C)n1
InChIInChI=1S/C12H19N3O/c1-8(2)5-6-13-10-7-11(16)15-12(14-10)9(3)4/h5,7,9H,6H2,1-4H3,(H2,13,14,15,16)
InChIKeyUYUCANXYYCWVDN-UHFFFAOYSA-N
MW221.30 g/mol
LogP2.27
Rot. Bonds4

About 4-(3-methylbut-2-enylamino)-2-propan-2-yl-1H-pyrimidin-6-one

4-(3-methylbut-2-enylamino)-2-propan-2-yl-1H-pyrimidin-6-one (PubChem CID 136679984) has the molecular formula C12H19N3O and a molecular weight of 221.30 g/mol. Its IUPAC name is 4-(3-methylbut-2-enylamino)-2-propan-2-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(3-methylbut-2-enylamino)-2-propan-2-yl-1H-pyrimidin-6-one
PubChem CID136679984
Molecular FormulaC12H19N3O
Molecular Weight221.30 g/mol
Exact Mass221.15
IUPAC Name4-(3-methylbut-2-enylamino)-2-propan-2-yl-1H-pyrimidin-6-one
SMILESCC(C)=CCNc1cc(=O)[nH]c(C(C)C)n1
InChIInChI=1S/C12H19N3O/c1-8(2)5-6-13-10-7-11(16)15-12(14-10)9(3)4/h5,7,9H,6H2,1-4H3,(H2,13,14,15,16)
InChIKeyUYUCANXYYCWVDN-UHFFFAOYSA-N
XLogP2.27
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methylbut-2-enylamino)-2-propan-2-yl-1H-pyrimidin-6-one?
The IUPAC name of 4-(3-methylbut-2-enylamino)-2-propan-2-yl-1H-pyrimidin-6-one (CID 136679984) is 4-(3-methylbut-2-enylamino)-2-propan-2-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(3-methylbut-2-enylamino)-2-propan-2-yl-1H-pyrimidin-6-one?
The canonical SMILES for 4-(3-methylbut-2-enylamino)-2-propan-2-yl-1H-pyrimidin-6-one is CC(C)=CCNc1cc(=O)[nH]c(C(C)C)n1.
What is the InChIKey of 4-(3-methylbut-2-enylamino)-2-propan-2-yl-1H-pyrimidin-6-one?
The InChIKey is UYUCANXYYCWVDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O/c1-8(2)5-6-13-10-7-11(16)15-12(14-10)9(3)4/h5,7,9H,6H2,1-4H3,(H2,13,14,15,16).
What are the key properties of 4-(3-methylbut-2-enylamino)-2-propan-2-yl-1H-pyrimidin-6-one?
4-(3-methylbut-2-enylamino)-2-propan-2-yl-1H-pyrimidin-6-one has a molecular weight of 221.30 g/mol, XLogP of 2.27, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylbut-2-enylamino)-2-propan-2-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 136679984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).