(E)-1-(2-amino-4,6-dichloropyrimidin-5-yl)-4-(oxan-2-yl)but-2-en-1-one

C13H15Cl2N3O2 — CID 150291971

IUPAC(E)-1-(2-amino-4,6-dichloropyrimidin-5-yl)-4-(oxan-2-yl)but-2-en-1-one
SMILESNc1nc(Cl)c(C(=O)/C=C/CC2CCCCO2)c(Cl)n1
InChIInChI=1S/C13H15Cl2N3O2/c14-11-10(12(15)18-13(16)17-11)9(19)6-3-5-8-4-1-2-7-20-8/h3,6,8H,1-2,4-5,7H2,(H2,16,17,18)/b6-3+
InChIKeyGHTWMXHMPIQAPH-ZZXKWVIFSA-N
MW316.19 g/mol
LogP3.06
Rot. Bonds4

About (E)-1-(2-amino-4,6-dichloropyrimidin-5-yl)-4-(oxan-2-yl)but-2-en-1-one

(E)-1-(2-amino-4,6-dichloropyrimidin-5-yl)-4-(oxan-2-yl)but-2-en-1-one (PubChem CID 150291971) has the molecular formula C13H15Cl2N3O2 and a molecular weight of 316.19 g/mol. Its IUPAC name is (E)-1-(2-amino-4,6-dichloropyrimidin-5-yl)-4-(oxan-2-yl)but-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(2-amino-4,6-dichloropyrimidin-5-yl)-4-(oxan-2-yl)but-2-en-1-one
PubChem CID150291971
Molecular FormulaC13H15Cl2N3O2
Molecular Weight316.19 g/mol
Exact Mass315.05
IUPAC Name(E)-1-(2-amino-4,6-dichloropyrimidin-5-yl)-4-(oxan-2-yl)but-2-en-1-one
SMILESNc1nc(Cl)c(C(=O)/C=C/CC2CCCCO2)c(Cl)n1
InChIInChI=1S/C13H15Cl2N3O2/c14-11-10(12(15)18-13(16)17-11)9(19)6-3-5-8-4-1-2-7-20-8/h3,6,8H,1-2,4-5,7H2,(H2,16,17,18)/b6-3+
InChIKeyGHTWMXHMPIQAPH-ZZXKWVIFSA-N
XLogP3.06
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.19
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (E)-1-(2-amino-4,6-dichloropyrimidin-5-yl)-4-(oxan-2-yl)but-2-en-1-one?
The IUPAC name of (E)-1-(2-amino-4,6-dichloropyrimidin-5-yl)-4-(oxan-2-yl)but-2-en-1-one (CID 150291971) is (E)-1-(2-amino-4,6-dichloropyrimidin-5-yl)-4-(oxan-2-yl)but-2-en-1-one.
What is the SMILES notation for (E)-1-(2-amino-4,6-dichloropyrimidin-5-yl)-4-(oxan-2-yl)but-2-en-1-one?
The canonical SMILES for (E)-1-(2-amino-4,6-dichloropyrimidin-5-yl)-4-(oxan-2-yl)but-2-en-1-one is Nc1nc(Cl)c(C(=O)/C=C/CC2CCCCO2)c(Cl)n1.
What is the InChIKey of (E)-1-(2-amino-4,6-dichloropyrimidin-5-yl)-4-(oxan-2-yl)but-2-en-1-one?
The InChIKey is GHTWMXHMPIQAPH-ZZXKWVIFSA-N. The full InChI is InChI=1S/C13H15Cl2N3O2/c14-11-10(12(15)18-13(16)17-11)9(19)6-3-5-8-4-1-2-7-20-8/h3,6,8H,1-2,4-5,7H2,(H2,16,17,18)/b6-3+.
What are the key properties of (E)-1-(2-amino-4,6-dichloropyrimidin-5-yl)-4-(oxan-2-yl)but-2-en-1-one?
(E)-1-(2-amino-4,6-dichloropyrimidin-5-yl)-4-(oxan-2-yl)but-2-en-1-one has a molecular weight of 316.19 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2-amino-4,6-dichloropyrimidin-5-yl)-4-(oxan-2-yl)but-2-en-1-one is sourced from PubChem (CID 150291971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).