1-[3-[2-cyclohexa-1,3-dien-1-yl-4-[3-(1,2-dihydronaphthalen-1-yl)phenyl]-1,4-dihydropyrimidin-6-yl]phenyl]ethenylsulfanyl-phenylmethanamine

C41H37N3S — CID 155470730

IUPAC1-[3-[2-cyclohexa-1,3-dien-1-yl-4-[3-(1,2-dihydronaphthalen-1-yl)phenyl]-1,4-dihydropyrimidin-6-yl]phenyl]ethenylsulfanyl-phenylmethanamine
SMILESC=C(SC(N)c1ccccc1)c1cccc(C2=CC(c3cccc(C4CC=Cc5ccccc54)c3)N=C(C3=CC=CCC3)N2)c1
InChIInChI=1S/C41H37N3S/c1-28(45-40(42)30-14-4-2-5-15-30)32-19-10-21-34(25-32)38-27-39(44-41(43-38)31-16-6-3-7-17-31)35-22-11-20-33(26-35)37-24-12-18-29-13-8-9-23-36(29)37/h2-6,8-16,18-23,25-27,37,39-40H,1,7,17,24,42H2,(H,43,44)
InChIKeyZDHHLOSZWTWLFA-UHFFFAOYSA-N
MW603.84 g/mol
LogP9.96
Rot. Bonds8

About 1-[3-[2-cyclohexa-1,3-dien-1-yl-4-[3-(1,2-dihydronaphthalen-1-yl)phenyl]-1,4-dihydropyrimidin-6-yl]phenyl]ethenylsulfanyl-phenylmethanamine

1-[3-[2-cyclohexa-1,3-dien-1-yl-4-[3-(1,2-dihydronaphthalen-1-yl)phenyl]-1,4-dihydropyrimidin-6-yl]phenyl]ethenylsulfanyl-phenylmethanamine (PubChem CID 155470730) has the molecular formula C41H37N3S and a molecular weight of 603.84 g/mol. Its IUPAC name is 1-[3-[2-cyclohexa-1,3-dien-1-yl-4-[3-(1,2-dihydronaphthalen-1-yl)phenyl]-1,4-dihydropyrimidin-6-yl]phenyl]ethenylsulfanyl-phenylmethanamine.

Molecular Properties

Compound Name1-[3-[2-cyclohexa-1,3-dien-1-yl-4-[3-(1,2-dihydronaphthalen-1-yl)phenyl]-1,4-dihydropyrimidin-6-yl]phenyl]ethenylsulfanyl-phenylmethanamine
PubChem CID155470730
Molecular FormulaC41H37N3S
Molecular Weight603.84 g/mol
Exact Mass603.27
IUPAC Name1-[3-[2-cyclohexa-1,3-dien-1-yl-4-[3-(1,2-dihydronaphthalen-1-yl)phenyl]-1,4-dihydropyrimidin-6-yl]phenyl]ethenylsulfanyl-phenylmethanamine
SMILESC=C(SC(N)c1ccccc1)c1cccc(C2=CC(c3cccc(C4CC=Cc5ccccc54)c3)N=C(C3=CC=CCC3)N2)c1
InChIInChI=1S/C41H37N3S/c1-28(45-40(42)30-14-4-2-5-15-30)32-19-10-21-34(25-32)38-27-39(44-41(43-38)31-16-6-3-7-17-31)35-22-11-20-33(26-35)37-24-12-18-29-13-8-9-23-36(29)37/h2-6,8-16,18-23,25-27,37,39-40H,1,7,17,24,42H2,(H,43,44)
InChIKeyZDHHLOSZWTWLFA-UHFFFAOYSA-N
XLogP9.96
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.84
LogP ≤ 59.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-cyclohexa-1,3-dien-1-yl-4-(4-cyclohexa-2,4-dien-1-ylphenyl)-6-phenanthren-2-yl-1,4-dihydropyrimidine
CID 170091618
2,4-diphenyl-6-[2-phenyl-4-(3-phenylphenyl)-1,4-dihydropyrimidin-6-yl]-1,3,5-triazine
CID 163727041
N'-(4,6-diphenylpyrimidin-2-yl)-1-[4-[3-[2-phenyl-6-(4-phenylphenyl)-1,4-dihydropyrimidin-4-yl]phenyl]phenyl]methanediamine
CID 145390184
(E)-3-[3-[(Z,1Z)-1-cyclohexa-2,4-dien-1-ylidenebut-2-enyl]phenyl]-3-[3-(3-cyclohexa-1,3-dien-1-ylphenyl)phenyl]-1-(3-phenylphenyl)prop-2-en-1-amine
CID 144746017
1-cyclohexa-1,3-dien-1-yl-3-phenylbenzene;ethane
CID 144938549
1-cyclohexa-1,3-dien-1-yl-4-phenylbenzene
CID 123265998
2-phenyl-6-(4-phenylphenyl)-4-[3-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]phenyl]-1,4-dihydropyrimidine
CID 145110825
4-cyclohexa-1,3-dien-1-yl-2-(1,2-dihydronaphthalen-1-yl)-N-phenyl-N-[3-phenyl-4-(2-phenylbenzo[e][1,3]benzoxazol-5-yl)phenyl]aniline
CID 170424885
N-(4-cyclohexa-1,3-dien-1-ylcyclohexa-2,4-dien-1-yl)-N-[4-[4-(3,6-diphenyl-9H-fluoren-9-yl)phenyl]phenyl]-4-phenylaniline
CID 167135724
6-dibenzofuran-3-yl-2-phenyl-4-[8-(6,6,12,12-tetramethylindeno[1,2-b]fluoren-3-yl)dibenzofuran-4-yl]-1,4-dihydropyrimidine
CID 166902541
4,6-bis(3-phenylphenyl)-2-(2-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)-1,4-dihydropyrimidine
CID 137388370
4-(1,2-dihydronaphthalen-1-yl)-N-(4-phenylphenyl)aniline
CID 166860816

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-cyclohexa-1,3-dien-1-yl-4-[3-(1,2-dihydronaphthalen-1-yl)phenyl]-1,4-dihydropyrimidin-6-yl]phenyl]ethenylsulfanyl-phenylmethanamine?
The IUPAC name of 1-[3-[2-cyclohexa-1,3-dien-1-yl-4-[3-(1,2-dihydronaphthalen-1-yl)phenyl]-1,4-dihydropyrimidin-6-yl]phenyl]ethenylsulfanyl-phenylmethanamine (CID 155470730) is 1-[3-[2-cyclohexa-1,3-dien-1-yl-4-[3-(1,2-dihydronaphthalen-1-yl)phenyl]-1,4-dihydropyrimidin-6-yl]phenyl]ethenylsulfanyl-phenylmethanamine.
What is the SMILES notation for 1-[3-[2-cyclohexa-1,3-dien-1-yl-4-[3-(1,2-dihydronaphthalen-1-yl)phenyl]-1,4-dihydropyrimidin-6-yl]phenyl]ethenylsulfanyl-phenylmethanamine?
The canonical SMILES for 1-[3-[2-cyclohexa-1,3-dien-1-yl-4-[3-(1,2-dihydronaphthalen-1-yl)phenyl]-1,4-dihydropyrimidin-6-yl]phenyl]ethenylsulfanyl-phenylmethanamine is C=C(SC(N)c1ccccc1)c1cccc(C2=CC(c3cccc(C4CC=Cc5ccccc54)c3)N=C(C3=CC=CCC3)N2)c1.
What is the InChIKey of 1-[3-[2-cyclohexa-1,3-dien-1-yl-4-[3-(1,2-dihydronaphthalen-1-yl)phenyl]-1,4-dihydropyrimidin-6-yl]phenyl]ethenylsulfanyl-phenylmethanamine?
The InChIKey is ZDHHLOSZWTWLFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H37N3S/c1-28(45-40(42)30-14-4-2-5-15-30)32-19-10-21-34(25-32)38-27-39(44-41(43-38)31-16-6-3-7-17-31)35-22-11-20-33(26-35)37-24-12-18-29-13-8-9-23-36(29)37/h2-6,8-16,18-23,25-27,37,39-40H,1,7,17,24,42H2,(H,43,44).
What are the key properties of 1-[3-[2-cyclohexa-1,3-dien-1-yl-4-[3-(1,2-dihydronaphthalen-1-yl)phenyl]-1,4-dihydropyrimidin-6-yl]phenyl]ethenylsulfanyl-phenylmethanamine?
1-[3-[2-cyclohexa-1,3-dien-1-yl-4-[3-(1,2-dihydronaphthalen-1-yl)phenyl]-1,4-dihydropyrimidin-6-yl]phenyl]ethenylsulfanyl-phenylmethanamine has a molecular weight of 603.84 g/mol, XLogP of 9.96, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-cyclohexa-1,3-dien-1-yl-4-[3-(1,2-dihydronaphthalen-1-yl)phenyl]-1,4-dihydropyrimidin-6-yl]phenyl]ethenylsulfanyl-phenylmethanamine is sourced from PubChem (CID 155470730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).