2-amino-4-methyl-5-[(Z)-3-oxo-1-(1H-pyrrol-2-yl)but-1-en-2-yl]-1H-pyrimidin-6-one

C13H14N4O2 — CID 143894158

IUPAC2-amino-4-methyl-5-[(Z)-3-oxo-1-(1H-pyrrol-2-yl)but-1-en-2-yl]-1H-pyrimidin-6-one
SMILESCC(=O)/C(=C\c1ccc[nH]1)c1c(C)nc(N)[nH]c1=O
InChIInChI=1S/C13H14N4O2/c1-7-11(12(19)17-13(14)16-7)10(8(2)18)6-9-4-3-5-15-9/h3-6,15H,1-2H3,(H3,14,16,17,19)/b10-6+
InChIKeyJZRSEWAGZACDJT-UXBLZVDNSA-N
MW258.28 g/mol
LogP1.12
Rot. Bonds3

About 2-amino-4-methyl-5-[(Z)-3-oxo-1-(1H-pyrrol-2-yl)but-1-en-2-yl]-1H-pyrimidin-6-one

2-amino-4-methyl-5-[(Z)-3-oxo-1-(1H-pyrrol-2-yl)but-1-en-2-yl]-1H-pyrimidin-6-one (PubChem CID 143894158) has the molecular formula C13H14N4O2 and a molecular weight of 258.28 g/mol. Its IUPAC name is 2-amino-4-methyl-5-[(Z)-3-oxo-1-(1H-pyrrol-2-yl)but-1-en-2-yl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-amino-4-methyl-5-[(Z)-3-oxo-1-(1H-pyrrol-2-yl)but-1-en-2-yl]-1H-pyrimidin-6-one
PubChem CID143894158
Molecular FormulaC13H14N4O2
Molecular Weight258.28 g/mol
Exact Mass258.11
IUPAC Name2-amino-4-methyl-5-[(Z)-3-oxo-1-(1H-pyrrol-2-yl)but-1-en-2-yl]-1H-pyrimidin-6-one
SMILESCC(=O)/C(=C\c1ccc[nH]1)c1c(C)nc(N)[nH]c1=O
InChIInChI=1S/C13H14N4O2/c1-7-11(12(19)17-13(14)16-7)10(8(2)18)6-9-4-3-5-15-9/h3-6,15H,1-2H3,(H3,14,16,17,19)/b10-6+
InChIKeyJZRSEWAGZACDJT-UXBLZVDNSA-N
XLogP1.12
TPSA104.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 51.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-methyl-5-[(Z)-3-oxo-1-(1H-pyrrol-2-yl)but-1-en-2-yl]-1H-pyrimidin-6-one?
The IUPAC name of 2-amino-4-methyl-5-[(Z)-3-oxo-1-(1H-pyrrol-2-yl)but-1-en-2-yl]-1H-pyrimidin-6-one (CID 143894158) is 2-amino-4-methyl-5-[(Z)-3-oxo-1-(1H-pyrrol-2-yl)but-1-en-2-yl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-amino-4-methyl-5-[(Z)-3-oxo-1-(1H-pyrrol-2-yl)but-1-en-2-yl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-amino-4-methyl-5-[(Z)-3-oxo-1-(1H-pyrrol-2-yl)but-1-en-2-yl]-1H-pyrimidin-6-one is CC(=O)/C(=C\c1ccc[nH]1)c1c(C)nc(N)[nH]c1=O.
What is the InChIKey of 2-amino-4-methyl-5-[(Z)-3-oxo-1-(1H-pyrrol-2-yl)but-1-en-2-yl]-1H-pyrimidin-6-one?
The InChIKey is JZRSEWAGZACDJT-UXBLZVDNSA-N. The full InChI is InChI=1S/C13H14N4O2/c1-7-11(12(19)17-13(14)16-7)10(8(2)18)6-9-4-3-5-15-9/h3-6,15H,1-2H3,(H3,14,16,17,19)/b10-6+.
What are the key properties of 2-amino-4-methyl-5-[(Z)-3-oxo-1-(1H-pyrrol-2-yl)but-1-en-2-yl]-1H-pyrimidin-6-one?
2-amino-4-methyl-5-[(Z)-3-oxo-1-(1H-pyrrol-2-yl)but-1-en-2-yl]-1H-pyrimidin-6-one has a molecular weight of 258.28 g/mol, XLogP of 1.12, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-methyl-5-[(Z)-3-oxo-1-(1H-pyrrol-2-yl)but-1-en-2-yl]-1H-pyrimidin-6-one is sourced from PubChem (CID 143894158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).