4,6-dichloro-5-[(E)-4-(oxan-2-yl)but-2-enyl]pyrimidin-2-amine

C13H17Cl2N3O — CID 175762422

IUPAC4,6-dichloro-5-[(E)-4-(oxan-2-yl)but-2-enyl]pyrimidin-2-amine
SMILESNc1nc(Cl)c(C/C=C/CC2CCCCO2)c(Cl)n1
InChIInChI=1S/C13H17Cl2N3O/c14-11-10(12(15)18-13(16)17-11)7-2-1-5-9-6-3-4-8-19-9/h1-2,9H,3-8H2,(H2,16,17,18)/b2-1+
InChIKeyKFMAEHJHFZUMNG-OWOJBTEDSA-N
MW302.21 g/mol
LogP3.42
Rot. Bonds4

About 4,6-dichloro-5-[(E)-4-(oxan-2-yl)but-2-enyl]pyrimidin-2-amine

4,6-dichloro-5-[(E)-4-(oxan-2-yl)but-2-enyl]pyrimidin-2-amine (PubChem CID 175762422) has the molecular formula C13H17Cl2N3O and a molecular weight of 302.21 g/mol. Its IUPAC name is 4,6-dichloro-5-[(E)-4-(oxan-2-yl)but-2-enyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4,6-dichloro-5-[(E)-4-(oxan-2-yl)but-2-enyl]pyrimidin-2-amine
PubChem CID175762422
Molecular FormulaC13H17Cl2N3O
Molecular Weight302.21 g/mol
Exact Mass301.07
IUPAC Name4,6-dichloro-5-[(E)-4-(oxan-2-yl)but-2-enyl]pyrimidin-2-amine
SMILESNc1nc(Cl)c(C/C=C/CC2CCCCO2)c(Cl)n1
InChIInChI=1S/C13H17Cl2N3O/c14-11-10(12(15)18-13(16)17-11)7-2-1-5-9-6-3-4-8-19-9/h1-2,9H,3-8H2,(H2,16,17,18)/b2-1+
InChIKeyKFMAEHJHFZUMNG-OWOJBTEDSA-N
XLogP3.42
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.21
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 4,6-dichloro-5-[(E)-4-(oxan-2-yl)but-2-enyl]pyrimidin-2-amine?
The IUPAC name of 4,6-dichloro-5-[(E)-4-(oxan-2-yl)but-2-enyl]pyrimidin-2-amine (CID 175762422) is 4,6-dichloro-5-[(E)-4-(oxan-2-yl)but-2-enyl]pyrimidin-2-amine.
What is the SMILES notation for 4,6-dichloro-5-[(E)-4-(oxan-2-yl)but-2-enyl]pyrimidin-2-amine?
The canonical SMILES for 4,6-dichloro-5-[(E)-4-(oxan-2-yl)but-2-enyl]pyrimidin-2-amine is Nc1nc(Cl)c(C/C=C/CC2CCCCO2)c(Cl)n1.
What is the InChIKey of 4,6-dichloro-5-[(E)-4-(oxan-2-yl)but-2-enyl]pyrimidin-2-amine?
The InChIKey is KFMAEHJHFZUMNG-OWOJBTEDSA-N. The full InChI is InChI=1S/C13H17Cl2N3O/c14-11-10(12(15)18-13(16)17-11)7-2-1-5-9-6-3-4-8-19-9/h1-2,9H,3-8H2,(H2,16,17,18)/b2-1+.
What are the key properties of 4,6-dichloro-5-[(E)-4-(oxan-2-yl)but-2-enyl]pyrimidin-2-amine?
4,6-dichloro-5-[(E)-4-(oxan-2-yl)but-2-enyl]pyrimidin-2-amine has a molecular weight of 302.21 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dichloro-5-[(E)-4-(oxan-2-yl)but-2-enyl]pyrimidin-2-amine is sourced from PubChem (CID 175762422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).