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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Related Compounds

4-cyclohexa-1,3-dien-1-yl-6-(4-cyclopropylcyclohexa-1,3-dien-1-yl)-2-phenyl-4,5-dihydropyrimidine
CID 155032932
1-cyclohexa-1,3-dien-1-yl-4-phenylbenzene
CID 123265998
1-cyclohexa-1,3-dien-1-yl-3-phenylbenzene;ethane
CID 144938549
N-[4-[4-[4-[4-(4-cyclohexa-1,3-dien-1-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]anilino]phenyl]phenyl]phenyl]-4-phenyl-N-[4-(4-phenylphenyl)phenyl]aniline
CID 145063466
4-(4-cyclohexa-1,3-dien-1-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline
CID 166859893
(4S)-6-cyclohexa-1,3-dien-1-yl-2-[5-(4,5-diphenylcyclohexa-1,5-dien-1-yl)cyclohexa-1,3-dien-1-yl]-4-(4-phenylcyclohexa-2,4-dien-1-yl)-4,5-dihydropyrimidine
CID 167119193
3-(2-cyclohexa-1,3-dien-1-yl-3,4-dihydropyridin-6-yl)-1-phenylimidazo[1,5-a]pyridine
CID 170377192
2-cyclohexa-1,3-dien-1-yl-5-phenyl-1λ3-iodacyclohexa-1,3,5-triene
CID 163982380
5-[6-(6-cyclohexa-1,3-dien-1-yl-4-phenyl-4,5-dihydropyrimidin-2-yl)-2,3-dihydropyridin-2-yl]-12-[6-(4,6-diphenyl-1,2-dihydropyrimidin-2-yl)-2-pyridinyl]indolo[3,2-c]carbazole
CID 70912348
N-(4-cyclohexa-1,3-dien-1-ylphenyl)-4-methyl-N-(4-phenylphenyl)aniline
CID 143269273
8-cyclohexa-1,3-dien-1-yl-16-phenyl-7,9,15,17-tetraza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2(25),3,5,7,10,12,14(23),16,18,20,22(24)-undecaene
CID 175635989
3-cyclohexa-1,3-dien-1-ylbenzonitrile
CID 51032200

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).