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

C11H17N3O — CID 136679990

IUPAC2-ethyl-4-(3-methylbut-2-enylamino)-1H-pyrimidin-6-one
SMILESCCc1nc(NCC=C(C)C)cc(=O)[nH]1
InChIInChI=1S/C11H17N3O/c1-4-9-13-10(7-11(15)14-9)12-6-5-8(2)3/h5,7H,4,6H2,1-3H3,(H2,12,13,14,15)
InChIKeyIFAYFPWDTUPGJN-UHFFFAOYSA-N
MW207.28 g/mol
LogP1.71
Rot. Bonds4

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

2-ethyl-4-(3-methylbut-2-enylamino)-1H-pyrimidin-6-one (PubChem CID 136679990) has the molecular formula C11H17N3O and a molecular weight of 207.28 g/mol. Its IUPAC name is 2-ethyl-4-(3-methylbut-2-enylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-ethyl-4-(3-methylbut-2-enylamino)-1H-pyrimidin-6-one
PubChem CID136679990
Molecular FormulaC11H17N3O
Molecular Weight207.28 g/mol
Exact Mass207.14
IUPAC Name2-ethyl-4-(3-methylbut-2-enylamino)-1H-pyrimidin-6-one
SMILESCCc1nc(NCC=C(C)C)cc(=O)[nH]1
InChIInChI=1S/C11H17N3O/c1-4-9-13-10(7-11(15)14-9)12-6-5-8(2)3/h5,7H,4,6H2,1-3H3,(H2,12,13,14,15)
InChIKeyIFAYFPWDTUPGJN-UHFFFAOYSA-N
XLogP1.71
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.28
LogP ≤ 51.71
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 2-ethyl-4-(3-methylbut-2-enylamino)-1H-pyrimidin-6-one?
The IUPAC name of 2-ethyl-4-(3-methylbut-2-enylamino)-1H-pyrimidin-6-one (CID 136679990) is 2-ethyl-4-(3-methylbut-2-enylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-ethyl-4-(3-methylbut-2-enylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 2-ethyl-4-(3-methylbut-2-enylamino)-1H-pyrimidin-6-one is CCc1nc(NCC=C(C)C)cc(=O)[nH]1.
What is the InChIKey of 2-ethyl-4-(3-methylbut-2-enylamino)-1H-pyrimidin-6-one?
The InChIKey is IFAYFPWDTUPGJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O/c1-4-9-13-10(7-11(15)14-9)12-6-5-8(2)3/h5,7H,4,6H2,1-3H3,(H2,12,13,14,15).
What are the key properties of 2-ethyl-4-(3-methylbut-2-enylamino)-1H-pyrimidin-6-one?
2-ethyl-4-(3-methylbut-2-enylamino)-1H-pyrimidin-6-one has a molecular weight of 207.28 g/mol, XLogP of 1.71, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-(3-methylbut-2-enylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 136679990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).