2,6-dichloro-4-(4-cyanophenyl)-4,5-dihydropyrimidine-5-carbonitrile

C12H6Cl2N4 — CID 176509019

IUPAC2,6-dichloro-4-(4-cyanophenyl)-4,5-dihydropyrimidine-5-carbonitrile
SMILESN#Cc1ccc(C2N=C(Cl)N=C(Cl)C2C#N)cc1
InChIInChI=1S/C12H6Cl2N4/c13-11-9(6-16)10(17-12(14)18-11)8-3-1-7(5-15)2-4-8/h1-4,9-10H
InChIKeyZNYCAOVQEULYIM-UHFFFAOYSA-N
MW277.11 g/mol
LogP2.98
Rot. Bonds1

About 2,6-dichloro-4-(4-cyanophenyl)-4,5-dihydropyrimidine-5-carbonitrile

2,6-dichloro-4-(4-cyanophenyl)-4,5-dihydropyrimidine-5-carbonitrile (PubChem CID 176509019) has the molecular formula C12H6Cl2N4 and a molecular weight of 277.11 g/mol. Its IUPAC name is 2,6-dichloro-4-(4-cyanophenyl)-4,5-dihydropyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2,6-dichloro-4-(4-cyanophenyl)-4,5-dihydropyrimidine-5-carbonitrile
PubChem CID176509019
Molecular FormulaC12H6Cl2N4
Molecular Weight277.11 g/mol
Exact Mass276.00
IUPAC Name2,6-dichloro-4-(4-cyanophenyl)-4,5-dihydropyrimidine-5-carbonitrile
SMILESN#Cc1ccc(C2N=C(Cl)N=C(Cl)C2C#N)cc1
InChIInChI=1S/C12H6Cl2N4/c13-11-9(6-16)10(17-12(14)18-11)8-3-1-7(5-15)2-4-8/h1-4,9-10H
InChIKeyZNYCAOVQEULYIM-UHFFFAOYSA-N
XLogP2.98
TPSA72.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.11
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-4-(4-cyanophenyl)-4,5-dihydropyrimidine-5-carbonitrile?
The IUPAC name of 2,6-dichloro-4-(4-cyanophenyl)-4,5-dihydropyrimidine-5-carbonitrile (CID 176509019) is 2,6-dichloro-4-(4-cyanophenyl)-4,5-dihydropyrimidine-5-carbonitrile.
What is the SMILES notation for 2,6-dichloro-4-(4-cyanophenyl)-4,5-dihydropyrimidine-5-carbonitrile?
The canonical SMILES for 2,6-dichloro-4-(4-cyanophenyl)-4,5-dihydropyrimidine-5-carbonitrile is N#Cc1ccc(C2N=C(Cl)N=C(Cl)C2C#N)cc1.
What is the InChIKey of 2,6-dichloro-4-(4-cyanophenyl)-4,5-dihydropyrimidine-5-carbonitrile?
The InChIKey is ZNYCAOVQEULYIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6Cl2N4/c13-11-9(6-16)10(17-12(14)18-11)8-3-1-7(5-15)2-4-8/h1-4,9-10H.
What are the key properties of 2,6-dichloro-4-(4-cyanophenyl)-4,5-dihydropyrimidine-5-carbonitrile?
2,6-dichloro-4-(4-cyanophenyl)-4,5-dihydropyrimidine-5-carbonitrile has a molecular weight of 277.11 g/mol, XLogP of 2.98, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-4-(4-cyanophenyl)-4,5-dihydropyrimidine-5-carbonitrile is sourced from PubChem (CID 176509019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).