4-cyclohexa-1,3-dien-1-yl-6-(4-cyclopropylcyclohexa-1,3-dien-1-yl)-2-phenyl-4,5-dihydropyrimidine

C25H26N2 — CID 155032932

IUPAC4-cyclohexa-1,3-dien-1-yl-6-(4-cyclopropylcyclohexa-1,3-dien-1-yl)-2-phenyl-4,5-dihydropyrimidine
SMILESC1=CCCC(C2CC(C3=CC=C(C4CC4)CC3)=NC(c3ccccc3)=N2)=C1
InChIInChI=1S/C25H26N2/c1-3-7-20(8-4-1)23-17-24(21-15-13-19(14-16-21)18-11-12-18)27-25(26-23)22-9-5-2-6-10-22/h1-3,5-7,9-10,13,15,18,23H,4,8,11-12,14,16-17H2
InChIKeyXPAIRHJHMNMOHS-UHFFFAOYSA-N
MW354.50 g/mol
LogP5.98
Rot. Bonds4

About 4-cyclohexa-1,3-dien-1-yl-6-(4-cyclopropylcyclohexa-1,3-dien-1-yl)-2-phenyl-4,5-dihydropyrimidine

4-cyclohexa-1,3-dien-1-yl-6-(4-cyclopropylcyclohexa-1,3-dien-1-yl)-2-phenyl-4,5-dihydropyrimidine (PubChem CID 155032932) has the molecular formula C25H26N2 and a molecular weight of 354.50 g/mol. Its IUPAC name is 4-cyclohexa-1,3-dien-1-yl-6-(4-cyclopropylcyclohexa-1,3-dien-1-yl)-2-phenyl-4,5-dihydropyrimidine.

Molecular Properties

Compound Name4-cyclohexa-1,3-dien-1-yl-6-(4-cyclopropylcyclohexa-1,3-dien-1-yl)-2-phenyl-4,5-dihydropyrimidine
PubChem CID155032932
Molecular FormulaC25H26N2
Molecular Weight354.50 g/mol
Exact Mass354.21
IUPAC Name4-cyclohexa-1,3-dien-1-yl-6-(4-cyclopropylcyclohexa-1,3-dien-1-yl)-2-phenyl-4,5-dihydropyrimidine
SMILESC1=CCCC(C2CC(C3=CC=C(C4CC4)CC3)=NC(c3ccccc3)=N2)=C1
InChIInChI=1S/C25H26N2/c1-3-7-20(8-4-1)23-17-24(21-15-13-19(14-16-21)18-11-12-18)27-25(26-23)22-9-5-2-6-10-22/h1-3,5-7,9-10,13,15,18,23H,4,8,11-12,14,16-17H2
InChIKeyXPAIRHJHMNMOHS-UHFFFAOYSA-N
XLogP5.98
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.50
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-chloro-6-cyclohexa-1,3-dien-1-yl-2-phenyl-4,5-dihydropyrimidine
CID 118363256
1-cyclohexa-1,3-dien-1-yl-4-phenylbenzene
CID 123265998
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
9-(4-cyclohexa-1,3-dien-1-ylphenyl)-3-(4-cyclohexylcyclohexa-1,3-dien-1-yl)carbazole
CID 129022093
6-(4-cyclohexa-1,3-dien-1-yl-2-phenyl-4,5-dihydropyrimidin-6-yl)-15-oxa-6-azaheptacyclo[14.12.0.02,14.05,13.07,12.019,28.022,27]octacosa-1(16),2(14),3,5(13),7,9,11,17,20,22(27)-decaene
CID 139551280
4-[5-(4-dibenzofuran-2-yldibenzofuran-1-yl)cyclohexa-1,3-dien-1-yl]-2,8-diphenyl-4,5,6,7-tetrahydro-1,3-diazocine
CID 166744128
(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
1-cyclohexa-1,3-dien-1-yl-3-phenylbenzene;ethane
CID 144938549
6-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-13-(4-phenylphenyl)pentacene
CID 164763728
2-cyclohexa-1,3-dien-1-yl-5-phenyl-1λ3-iodacyclohexa-1,3,5-triene
CID 163982380
(4S)-2,4-diphenyl-6-[4-(7-triphenylen-2-yldibenzothiophen-3-yl)phenyl]-4,5-dihydropyrimidine
CID 155002298
1-cyclooctylcycloocta-1,3-diene
CID 154370011

Frequently Asked Questions

What is the IUPAC name of 4-cyclohexa-1,3-dien-1-yl-6-(4-cyclopropylcyclohexa-1,3-dien-1-yl)-2-phenyl-4,5-dihydropyrimidine?
The IUPAC name of 4-cyclohexa-1,3-dien-1-yl-6-(4-cyclopropylcyclohexa-1,3-dien-1-yl)-2-phenyl-4,5-dihydropyrimidine (CID 155032932) is 4-cyclohexa-1,3-dien-1-yl-6-(4-cyclopropylcyclohexa-1,3-dien-1-yl)-2-phenyl-4,5-dihydropyrimidine.
What is the SMILES notation for 4-cyclohexa-1,3-dien-1-yl-6-(4-cyclopropylcyclohexa-1,3-dien-1-yl)-2-phenyl-4,5-dihydropyrimidine?
The canonical SMILES for 4-cyclohexa-1,3-dien-1-yl-6-(4-cyclopropylcyclohexa-1,3-dien-1-yl)-2-phenyl-4,5-dihydropyrimidine is C1=CCCC(C2CC(C3=CC=C(C4CC4)CC3)=NC(c3ccccc3)=N2)=C1.
What is the InChIKey of 4-cyclohexa-1,3-dien-1-yl-6-(4-cyclopropylcyclohexa-1,3-dien-1-yl)-2-phenyl-4,5-dihydropyrimidine?
The InChIKey is XPAIRHJHMNMOHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2/c1-3-7-20(8-4-1)23-17-24(21-15-13-19(14-16-21)18-11-12-18)27-25(26-23)22-9-5-2-6-10-22/h1-3,5-7,9-10,13,15,18,23H,4,8,11-12,14,16-17H2.
What are the key properties of 4-cyclohexa-1,3-dien-1-yl-6-(4-cyclopropylcyclohexa-1,3-dien-1-yl)-2-phenyl-4,5-dihydropyrimidine?
4-cyclohexa-1,3-dien-1-yl-6-(4-cyclopropylcyclohexa-1,3-dien-1-yl)-2-phenyl-4,5-dihydropyrimidine has a molecular weight of 354.50 g/mol, XLogP of 5.98, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexa-1,3-dien-1-yl-6-(4-cyclopropylcyclohexa-1,3-dien-1-yl)-2-phenyl-4,5-dihydropyrimidine is sourced from PubChem (CID 155032932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).