1-phenyl-N'-[(E)-4-[3-[2-phenyl-6-(4-phenylphenyl)-1,2,3,4-tetrahydropyrimidin-4-yl]phenyl]pent-3-en-2-yl]methanediamine

C40H40N4 — CID 174300833

IUPAC1-phenyl-N'-[(E)-4-[3-[2-phenyl-6-(4-phenylphenyl)-1,2,3,4-tetrahydropyrimidin-4-yl]phenyl]pent-3-en-2-yl]methanediamine
SMILESC/C(=C\C(C)NC(N)c1ccccc1)c1cccc(C2C=C(c3ccc(-c4ccccc4)cc3)NC(c3ccccc3)N2)c1
InChIInChI=1S/C40H40N4/c1-28(25-29(2)42-39(41)33-15-8-4-9-16-33)35-19-12-20-36(26-35)38-27-37(43-40(44-38)34-17-10-5-11-18-34)32-23-21-31(22-24-32)30-13-6-3-7-14-30/h3-27,29,38-40,42-44H,41H2,1-2H3/b28-25+
InChIKeyYHVHBXGCXWENRE-AZPGRJICSA-N
MW576.79 g/mol
LogP8.37
Rot. Bonds9

About 1-phenyl-N'-[(E)-4-[3-[2-phenyl-6-(4-phenylphenyl)-1,2,3,4-tetrahydropyrimidin-4-yl]phenyl]pent-3-en-2-yl]methanediamine

1-phenyl-N'-[(E)-4-[3-[2-phenyl-6-(4-phenylphenyl)-1,2,3,4-tetrahydropyrimidin-4-yl]phenyl]pent-3-en-2-yl]methanediamine (PubChem CID 174300833) has the molecular formula C40H40N4 and a molecular weight of 576.79 g/mol. Its IUPAC name is 1-phenyl-N'-[(E)-4-[3-[2-phenyl-6-(4-phenylphenyl)-1,2,3,4-tetrahydropyrimidin-4-yl]phenyl]pent-3-en-2-yl]methanediamine.

Molecular Properties

Compound Name1-phenyl-N'-[(E)-4-[3-[2-phenyl-6-(4-phenylphenyl)-1,2,3,4-tetrahydropyrimidin-4-yl]phenyl]pent-3-en-2-yl]methanediamine
PubChem CID174300833
Molecular FormulaC40H40N4
Molecular Weight576.79 g/mol
Exact Mass576.33
IUPAC Name1-phenyl-N'-[(E)-4-[3-[2-phenyl-6-(4-phenylphenyl)-1,2,3,4-tetrahydropyrimidin-4-yl]phenyl]pent-3-en-2-yl]methanediamine
SMILESC/C(=C\C(C)NC(N)c1ccccc1)c1cccc(C2C=C(c3ccc(-c4ccccc4)cc3)NC(c3ccccc3)N2)c1
InChIInChI=1S/C40H40N4/c1-28(25-29(2)42-39(41)33-15-8-4-9-16-33)35-19-12-20-36(26-35)38-27-37(43-40(44-38)34-17-10-5-11-18-34)32-23-21-31(22-24-32)30-13-6-3-7-14-30/h3-27,29,38-40,42-44H,41H2,1-2H3/b28-25+
InChIKeyYHVHBXGCXWENRE-AZPGRJICSA-N
XLogP8.37
TPSA62.11 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.79
LogP ≤ 58.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-phenyl-N'-[(E)-4-[3-[2-phenyl-6-(4-phenylphenyl)-1,2,3,4-tetrahydropyrimidin-4-yl]phenyl]pent-3-en-2-yl]methanediamine 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

4-phenyl-2-(4-phenylphenyl)-6-spiro[fluorene-9,9'-xanthene]-3-yl-1,2,3,4-tetrahydropyrimidine
CID 146321789
2-[1-[4-(2,6-diphenyl-1,2,3,4-tetrahydropyrimidin-4-yl)phenyl]naphthalen-2-yl]-4,6-diphenyl-1,3,5-triazinane
CID 129099634
6-[3-[4-(3-dibenzothiophen-4-ylphenyl)phenyl]phenyl]-2,4-diphenyl-1,2,3,4-tetrahydropyrimidine
CID 126517851
3-phenyl-2-[3-[6-phenyl-2-[3-(3-phenyl-1,2-dihydrobenzimidazol-2-yl)phenyl]-1,2,3,4-tetrahydropyrimidin-4-yl]phenyl]-1,2-dihydrobenzimidazole
CID 170065922
6-(4-benzo[a]anthracen-4-ylphenyl)-4-dibenzofuran-2-yl-2-phenyl-1,2,3,4-tetrahydropyrimidine
CID 167249702
6-benzo[a]anthracen-7-yl-4-chrysen-2-yl-2-(4-phenylphenyl)-1,2,3,4-tetrahydropyrimidine
CID 167250129
4-(4-dibenzofuran-2-ylphenyl)-6-(9,9-dimethylfluoren-2-yl)-2-phenyl-1,2,3,4-tetrahydropyrimidine
CID 130374560
N'-(4,6-diphenylpyrimidin-2-yl)-1-[4-[3-[2-phenyl-6-(4-phenylphenyl)-1,4-dihydropyrimidin-4-yl]phenyl]phenyl]methanediamine
CID 145390184
2,3-diphenyl-9-[6-phenyl-4-(4-phenylphenyl)-1,2,3,4-tetrahydropyrimidin-2-yl]-1,2-dihydronaphtho[1,2-e]benzimidazole
CID 126614462
methyl 4-[6-(4-bromophenyl)-4-(2-hydroxyphenyl)-1,2,3,4-tetrahydropyrimidin-2-yl]benzoate
CID 4660687
9-phenyl-19-[4-[6-phenyl-2-(4-phenylphenyl)-1,2,3,4-tetrahydropyrimidin-4-yl]phenyl]-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene
CID 145280624
2-[3-(2,6-diphenyl-1,2,3,4-tetrahydropyrimidin-4-yl)-4-thianthren-1-ylphenyl]-4,6-diphenyl-1,4-dihydro-1,3,5-triazine
CID 174257597

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-N'-[(E)-4-[3-[2-phenyl-6-(4-phenylphenyl)-1,2,3,4-tetrahydropyrimidin-4-yl]phenyl]pent-3-en-2-yl]methanediamine?
The IUPAC name of 1-phenyl-N'-[(E)-4-[3-[2-phenyl-6-(4-phenylphenyl)-1,2,3,4-tetrahydropyrimidin-4-yl]phenyl]pent-3-en-2-yl]methanediamine (CID 174300833) is 1-phenyl-N'-[(E)-4-[3-[2-phenyl-6-(4-phenylphenyl)-1,2,3,4-tetrahydropyrimidin-4-yl]phenyl]pent-3-en-2-yl]methanediamine.
What is the SMILES notation for 1-phenyl-N'-[(E)-4-[3-[2-phenyl-6-(4-phenylphenyl)-1,2,3,4-tetrahydropyrimidin-4-yl]phenyl]pent-3-en-2-yl]methanediamine?
The canonical SMILES for 1-phenyl-N'-[(E)-4-[3-[2-phenyl-6-(4-phenylphenyl)-1,2,3,4-tetrahydropyrimidin-4-yl]phenyl]pent-3-en-2-yl]methanediamine is C/C(=C\C(C)NC(N)c1ccccc1)c1cccc(C2C=C(c3ccc(-c4ccccc4)cc3)NC(c3ccccc3)N2)c1.
What is the InChIKey of 1-phenyl-N'-[(E)-4-[3-[2-phenyl-6-(4-phenylphenyl)-1,2,3,4-tetrahydropyrimidin-4-yl]phenyl]pent-3-en-2-yl]methanediamine?
The InChIKey is YHVHBXGCXWENRE-AZPGRJICSA-N. The full InChI is InChI=1S/C40H40N4/c1-28(25-29(2)42-39(41)33-15-8-4-9-16-33)35-19-12-20-36(26-35)38-27-37(43-40(44-38)34-17-10-5-11-18-34)32-23-21-31(22-24-32)30-13-6-3-7-14-30/h3-27,29,38-40,42-44H,41H2,1-2H3/b28-25+.
What are the key properties of 1-phenyl-N'-[(E)-4-[3-[2-phenyl-6-(4-phenylphenyl)-1,2,3,4-tetrahydropyrimidin-4-yl]phenyl]pent-3-en-2-yl]methanediamine?
1-phenyl-N'-[(E)-4-[3-[2-phenyl-6-(4-phenylphenyl)-1,2,3,4-tetrahydropyrimidin-4-yl]phenyl]pent-3-en-2-yl]methanediamine has a molecular weight of 576.79 g/mol, XLogP of 8.37, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-N'-[(E)-4-[3-[2-phenyl-6-(4-phenylphenyl)-1,2,3,4-tetrahydropyrimidin-4-yl]phenyl]pent-3-en-2-yl]methanediamine is sourced from PubChem (CID 174300833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).