[amino-[4-[2-(2-cyclohexa-2,4-dien-1-ylphenyl)-6-(2-phenylphenyl)-1,4,5,6-tetrahydropyrimidin-4-yl]phenyl]methyl]sulfanyl-phenylmethanamine

C42H40N4S — CID 155470726

IUPAC[amino-[4-[2-(2-cyclohexa-2,4-dien-1-ylphenyl)-6-(2-phenylphenyl)-1,4,5,6-tetrahydropyrimidin-4-yl]phenyl]methyl]sulfanyl-phenylmethanamine
SMILESNC(SC(N)c1ccc(C2CC(c3ccccc3-c3ccccc3)NC(c3ccccc3C3C=CC=CC3)=N2)cc1)c1ccccc1
InChIInChI=1S/C42H40N4S/c43-40(32-18-8-3-9-19-32)47-41(44)33-26-24-31(25-27-33)38-28-39(36-22-12-10-20-34(36)29-14-4-1-5-15-29)46-42(45-38)37-23-13-11-21-35(37)30-16-6-2-7-17-30/h1-16,18-27,30,38-41H,17,28,43-44H2,(H,45,46)
InChIKeyBIVDEGNAYOYBEJ-UHFFFAOYSA-N
MW632.88 g/mol
LogP9.52
Rot. Bonds9

About [amino-[4-[2-(2-cyclohexa-2,4-dien-1-ylphenyl)-6-(2-phenylphenyl)-1,4,5,6-tetrahydropyrimidin-4-yl]phenyl]methyl]sulfanyl-phenylmethanamine

[amino-[4-[2-(2-cyclohexa-2,4-dien-1-ylphenyl)-6-(2-phenylphenyl)-1,4,5,6-tetrahydropyrimidin-4-yl]phenyl]methyl]sulfanyl-phenylmethanamine (PubChem CID 155470726) has the molecular formula C42H40N4S and a molecular weight of 632.88 g/mol. Its IUPAC name is [amino-[4-[2-(2-cyclohexa-2,4-dien-1-ylphenyl)-6-(2-phenylphenyl)-1,4,5,6-tetrahydropyrimidin-4-yl]phenyl]methyl]sulfanyl-phenylmethanamine.

Molecular Properties

Compound Name[amino-[4-[2-(2-cyclohexa-2,4-dien-1-ylphenyl)-6-(2-phenylphenyl)-1,4,5,6-tetrahydropyrimidin-4-yl]phenyl]methyl]sulfanyl-phenylmethanamine
PubChem CID155470726
Molecular FormulaC42H40N4S
Molecular Weight632.88 g/mol
Exact Mass632.30
IUPAC Name[amino-[4-[2-(2-cyclohexa-2,4-dien-1-ylphenyl)-6-(2-phenylphenyl)-1,4,5,6-tetrahydropyrimidin-4-yl]phenyl]methyl]sulfanyl-phenylmethanamine
SMILESNC(SC(N)c1ccc(C2CC(c3ccccc3-c3ccccc3)NC(c3ccccc3C3C=CC=CC3)=N2)cc1)c1ccccc1
InChIInChI=1S/C42H40N4S/c43-40(32-18-8-3-9-19-32)47-41(44)33-26-24-31(25-27-33)38-28-39(36-22-12-10-20-34(36)29-14-4-1-5-15-29)46-42(45-38)37-23-13-11-21-35(37)30-16-6-2-7-17-30/h1-16,18-27,30,38-41H,17,28,43-44H2,(H,45,46)
InChIKeyBIVDEGNAYOYBEJ-UHFFFAOYSA-N
XLogP9.52
TPSA76.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.88
LogP ≤ 59.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [amino-[4-[2-(2-cyclohexa-2,4-dien-1-ylphenyl)-6-(2-phenylphenyl)-1,4,5,6-tetrahydropyrimidin-4-yl]phenyl]methyl]sulfanyl-phenylmethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2-cyclohexa-2,4-dien-1-ylphenyl)-4,6-bis(2-phenylphenyl)benzene-1,3,5-triol
CID 142403071
N-(4-cyclohexa-2,4-dien-1-ylphenyl)-2-phenyl-N-(4-phenylphenyl)aniline
CID 90087282
5-cyclohexa-2,4-dien-1-yl-2-(3-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)-2,3-dihydro-1,3,4-thiadiazole
CID 146266565
6-(4-fluorophenyl)-4-phenyl-1,4,5,6-tetrahydropyrimidin-2-amine
CID 178202152
4-cyclohexa-2,4-dien-1-yl-N-phenyl-N-[4-[4-(N-(4-phenylphenyl)anilino)phenyl]phenyl]aniline
CID 118296562
N-(4-bromophenyl)-N-[4-(3-cyclohexa-2,4-dien-1-yl-4-phenylphenyl)phenyl]-4-phenylaniline
CID 170214346
2,8-diphenyl-1,2,3,4-tetrahydroquinolin-4-amine
CID 150516028
2-cyclohexa-2,4-dien-1-ylbenzenesulfonamide
CID 67426658
2-(4-cyclohexa-2,4-dien-1-ylphenyl)-4-(4-phenylphenyl)-6-[2-(2,3,4,5-tetraphenylphenyl)phenyl]pyrimidine
CID 154987166
2-[4-(1-aminoethyl)phenyl]-3-cyclohexa-2,4-dien-1-yl-6H-1,6-naphthyridin-5-one
CID 163634850
1-[(1R,2S)-2-methylcyclobutyl]-2-phenylbenzene
CID 162408890
9-[2-(4-cyclohexa-2,4-dien-1-ylphenyl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-(4-phenylphenyl)phenyl]-1,8-diphenylcarbazole
CID 153304404

Frequently Asked Questions

What is the IUPAC name of [amino-[4-[2-(2-cyclohexa-2,4-dien-1-ylphenyl)-6-(2-phenylphenyl)-1,4,5,6-tetrahydropyrimidin-4-yl]phenyl]methyl]sulfanyl-phenylmethanamine?
The IUPAC name of [amino-[4-[2-(2-cyclohexa-2,4-dien-1-ylphenyl)-6-(2-phenylphenyl)-1,4,5,6-tetrahydropyrimidin-4-yl]phenyl]methyl]sulfanyl-phenylmethanamine (CID 155470726) is [amino-[4-[2-(2-cyclohexa-2,4-dien-1-ylphenyl)-6-(2-phenylphenyl)-1,4,5,6-tetrahydropyrimidin-4-yl]phenyl]methyl]sulfanyl-phenylmethanamine.
What is the SMILES notation for [amino-[4-[2-(2-cyclohexa-2,4-dien-1-ylphenyl)-6-(2-phenylphenyl)-1,4,5,6-tetrahydropyrimidin-4-yl]phenyl]methyl]sulfanyl-phenylmethanamine?
The canonical SMILES for [amino-[4-[2-(2-cyclohexa-2,4-dien-1-ylphenyl)-6-(2-phenylphenyl)-1,4,5,6-tetrahydropyrimidin-4-yl]phenyl]methyl]sulfanyl-phenylmethanamine is NC(SC(N)c1ccc(C2CC(c3ccccc3-c3ccccc3)NC(c3ccccc3C3C=CC=CC3)=N2)cc1)c1ccccc1.
What is the InChIKey of [amino-[4-[2-(2-cyclohexa-2,4-dien-1-ylphenyl)-6-(2-phenylphenyl)-1,4,5,6-tetrahydropyrimidin-4-yl]phenyl]methyl]sulfanyl-phenylmethanamine?
The InChIKey is BIVDEGNAYOYBEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H40N4S/c43-40(32-18-8-3-9-19-32)47-41(44)33-26-24-31(25-27-33)38-28-39(36-22-12-10-20-34(36)29-14-4-1-5-15-29)46-42(45-38)37-23-13-11-21-35(37)30-16-6-2-7-17-30/h1-16,18-27,30,38-41H,17,28,43-44H2,(H,45,46).
What are the key properties of [amino-[4-[2-(2-cyclohexa-2,4-dien-1-ylphenyl)-6-(2-phenylphenyl)-1,4,5,6-tetrahydropyrimidin-4-yl]phenyl]methyl]sulfanyl-phenylmethanamine?
[amino-[4-[2-(2-cyclohexa-2,4-dien-1-ylphenyl)-6-(2-phenylphenyl)-1,4,5,6-tetrahydropyrimidin-4-yl]phenyl]methyl]sulfanyl-phenylmethanamine has a molecular weight of 632.88 g/mol, XLogP of 9.52, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [amino-[4-[2-(2-cyclohexa-2,4-dien-1-ylphenyl)-6-(2-phenylphenyl)-1,4,5,6-tetrahydropyrimidin-4-yl]phenyl]methyl]sulfanyl-phenylmethanamine is sourced from PubChem (CID 155470726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).