4-chloro-6-cyclohexa-1,3-dien-1-yl-2-phenyl-4,5-dihydropyrimidine

C16H15ClN2 — CID 118363256

IUPAC4-chloro-6-cyclohexa-1,3-dien-1-yl-2-phenyl-4,5-dihydropyrimidine
SMILESClC1CC(C2=CC=CCC2)=NC(c2ccccc2)=N1
InChIInChI=1S/C16H15ClN2/c17-15-11-14(12-7-3-1-4-8-12)18-16(19-15)13-9-5-2-6-10-13/h1-3,5-7,9-10,15H,4,8,11H2
InChIKeyVPDPXTJZMJSSKC-UHFFFAOYSA-N
MW270.76 g/mol
LogP4.12
Rot. Bonds2

About 4-chloro-6-cyclohexa-1,3-dien-1-yl-2-phenyl-4,5-dihydropyrimidine

4-chloro-6-cyclohexa-1,3-dien-1-yl-2-phenyl-4,5-dihydropyrimidine (PubChem CID 118363256) has the molecular formula C16H15ClN2 and a molecular weight of 270.76 g/mol. Its IUPAC name is 4-chloro-6-cyclohexa-1,3-dien-1-yl-2-phenyl-4,5-dihydropyrimidine.

Molecular Properties

Compound Name4-chloro-6-cyclohexa-1,3-dien-1-yl-2-phenyl-4,5-dihydropyrimidine
PubChem CID118363256
Molecular FormulaC16H15ClN2
Molecular Weight270.76 g/mol
Exact Mass270.09
IUPAC Name4-chloro-6-cyclohexa-1,3-dien-1-yl-2-phenyl-4,5-dihydropyrimidine
SMILESClC1CC(C2=CC=CCC2)=NC(c2ccccc2)=N1
InChIInChI=1S/C16H15ClN2/c17-15-11-14(12-7-3-1-4-8-12)18-16(19-15)13-9-5-2-6-10-13/h1-3,5-7,9-10,15H,4,8,11H2
InChIKeyVPDPXTJZMJSSKC-UHFFFAOYSA-N
XLogP4.12
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.76
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-cyclohexa-1,3-dien-1-yl-2-phenyl-4,5-dihydropyrimidine?
The IUPAC name of 4-chloro-6-cyclohexa-1,3-dien-1-yl-2-phenyl-4,5-dihydropyrimidine (CID 118363256) is 4-chloro-6-cyclohexa-1,3-dien-1-yl-2-phenyl-4,5-dihydropyrimidine.
What is the SMILES notation for 4-chloro-6-cyclohexa-1,3-dien-1-yl-2-phenyl-4,5-dihydropyrimidine?
The canonical SMILES for 4-chloro-6-cyclohexa-1,3-dien-1-yl-2-phenyl-4,5-dihydropyrimidine is ClC1CC(C2=CC=CCC2)=NC(c2ccccc2)=N1.
What is the InChIKey of 4-chloro-6-cyclohexa-1,3-dien-1-yl-2-phenyl-4,5-dihydropyrimidine?
The InChIKey is VPDPXTJZMJSSKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2/c17-15-11-14(12-7-3-1-4-8-12)18-16(19-15)13-9-5-2-6-10-13/h1-3,5-7,9-10,15H,4,8,11H2.
What are the key properties of 4-chloro-6-cyclohexa-1,3-dien-1-yl-2-phenyl-4,5-dihydropyrimidine?
4-chloro-6-cyclohexa-1,3-dien-1-yl-2-phenyl-4,5-dihydropyrimidine has a molecular weight of 270.76 g/mol, XLogP of 4.12, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-cyclohexa-1,3-dien-1-yl-2-phenyl-4,5-dihydropyrimidine is sourced from PubChem (CID 118363256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).