N'-(4,6-diphenylpyrimidin-2-yl)-1-[4-[3-[2-phenyl-6-(4-phenylphenyl)-1,4-dihydropyrimidin-4-yl]phenyl]phenyl]methanediamine

C51H40N6 — CID 145390184

IUPACN'-(4,6-diphenylpyrimidin-2-yl)-1-[4-[3-[2-phenyl-6-(4-phenylphenyl)-1,4-dihydropyrimidin-4-yl]phenyl]phenyl]methanediamine
SMILESNC(Nc1nc(-c2ccccc2)cc(-c2ccccc2)n1)c1ccc(-c2cccc(C3C=C(c4ccc(-c5ccccc5)cc4)NC(c4ccccc4)=N3)c2)cc1
InChIInChI=1S/C51H40N6/c52-49(57-51-55-46(38-16-7-2-8-17-38)34-47(56-51)39-18-9-3-10-19-39)41-30-26-37(27-31-41)43-22-13-23-44(32-43)48-33-45(53-50(54-48)42-20-11-4-12-21-42)40-28-24-36(25-29-40)35-14-5-1-6-15-35/h1-34,48-49H,52H2,(H,53,54)(H,55,56,57)
InChIKeyWPVQXTNQIVITFM-UHFFFAOYSA-N
MW736.92 g/mol
LogP11.35
Rot. Bonds10

About N'-(4,6-diphenylpyrimidin-2-yl)-1-[4-[3-[2-phenyl-6-(4-phenylphenyl)-1,4-dihydropyrimidin-4-yl]phenyl]phenyl]methanediamine

N'-(4,6-diphenylpyrimidin-2-yl)-1-[4-[3-[2-phenyl-6-(4-phenylphenyl)-1,4-dihydropyrimidin-4-yl]phenyl]phenyl]methanediamine (PubChem CID 145390184) has the molecular formula C51H40N6 and a molecular weight of 736.92 g/mol. Its IUPAC name is N'-(4,6-diphenylpyrimidin-2-yl)-1-[4-[3-[2-phenyl-6-(4-phenylphenyl)-1,4-dihydropyrimidin-4-yl]phenyl]phenyl]methanediamine.

Molecular Properties

Compound NameN'-(4,6-diphenylpyrimidin-2-yl)-1-[4-[3-[2-phenyl-6-(4-phenylphenyl)-1,4-dihydropyrimidin-4-yl]phenyl]phenyl]methanediamine
PubChem CID145390184
Molecular FormulaC51H40N6
Molecular Weight736.92 g/mol
Exact Mass736.33
IUPAC NameN'-(4,6-diphenylpyrimidin-2-yl)-1-[4-[3-[2-phenyl-6-(4-phenylphenyl)-1,4-dihydropyrimidin-4-yl]phenyl]phenyl]methanediamine
SMILESNC(Nc1nc(-c2ccccc2)cc(-c2ccccc2)n1)c1ccc(-c2cccc(C3C=C(c4ccc(-c5ccccc5)cc4)NC(c4ccccc4)=N3)c2)cc1
InChIInChI=1S/C51H40N6/c52-49(57-51-55-46(38-16-7-2-8-17-38)34-47(56-51)39-18-9-3-10-19-39)41-30-26-37(27-31-41)43-22-13-23-44(32-43)48-33-45(53-50(54-48)42-20-11-4-12-21-42)40-28-24-36(25-29-40)35-14-5-1-6-15-35/h1-34,48-49H,52H2,(H,53,54)(H,55,56,57)
InChIKeyWPVQXTNQIVITFM-UHFFFAOYSA-N
XLogP11.35
TPSA88.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.92
LogP ≤ 511.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-phenyl-6-(4-phenylphenyl)-4-[3-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]phenyl]-1,4-dihydropyrimidine
CID 145110825
2,4-diphenyl-6-[2-phenyl-4-(3-phenylphenyl)-1,4-dihydropyrimidin-6-yl]-1,3,5-triazine
CID 163727041
4-(3-naphthalen-2-ylphenyl)-2-(4-phenylphenyl)-6-(4-pyridin-3-ylphenyl)-1,4-dihydropyrimidine
CID 121477675
6-[4-(9,9-difluorofluoren-2-yl)phenyl]-2,4-diphenyl-1,4-dihydropyrimidine
CID 135247165
9-[4-[3-[4-(4,6-diphenyl-1,4-dihydropyrimidin-2-yl)phenyl]phenyl]phenyl]carbazole
CID 123211425
N'-(4,6-diphenyl-1,4-dihydropyrimidin-2-yl)-1-[4-(4-phenyl-4H-quinazolin-3-id-2-yl)phenyl]methanediamine
CID 145390222
2-(3-methylphenyl)-4-(4-methylphenyl)-6-phenyl-1,4-dihydropyrimidine
CID 163983401
4,6-diphenyl-2-(4-spiro[benzo[b]fluorene-11,9'-xanthene]-2-ylphenyl)-1,4-dihydropyrimidine
CID 134303848
9-[4-[3-(4,6-diphenyl-1,4-dihydropyrimidin-2-yl)phenyl]phenyl]carbazole
CID 123838452
4,6-bis(3-phenylphenyl)-2-(2-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)-1,4-dihydropyrimidine
CID 137388370
2-[3-[6-phenyl-4-(4-phenylphenyl)-1,4-dihydropyrimidin-2-yl]phenyl]-1,3-benzoxazole
CID 170071878
8-[7'-[3-(2,6-diphenyl-1,4-dihydropyrimidin-4-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-2'-yl]-3,4-dihydroquinoline
CID 146547554

Frequently Asked Questions

What is the IUPAC name of N'-(4,6-diphenylpyrimidin-2-yl)-1-[4-[3-[2-phenyl-6-(4-phenylphenyl)-1,4-dihydropyrimidin-4-yl]phenyl]phenyl]methanediamine?
The IUPAC name of N'-(4,6-diphenylpyrimidin-2-yl)-1-[4-[3-[2-phenyl-6-(4-phenylphenyl)-1,4-dihydropyrimidin-4-yl]phenyl]phenyl]methanediamine (CID 145390184) is N'-(4,6-diphenylpyrimidin-2-yl)-1-[4-[3-[2-phenyl-6-(4-phenylphenyl)-1,4-dihydropyrimidin-4-yl]phenyl]phenyl]methanediamine.
What is the SMILES notation for N'-(4,6-diphenylpyrimidin-2-yl)-1-[4-[3-[2-phenyl-6-(4-phenylphenyl)-1,4-dihydropyrimidin-4-yl]phenyl]phenyl]methanediamine?
The canonical SMILES for N'-(4,6-diphenylpyrimidin-2-yl)-1-[4-[3-[2-phenyl-6-(4-phenylphenyl)-1,4-dihydropyrimidin-4-yl]phenyl]phenyl]methanediamine is NC(Nc1nc(-c2ccccc2)cc(-c2ccccc2)n1)c1ccc(-c2cccc(C3C=C(c4ccc(-c5ccccc5)cc4)NC(c4ccccc4)=N3)c2)cc1.
What is the InChIKey of N'-(4,6-diphenylpyrimidin-2-yl)-1-[4-[3-[2-phenyl-6-(4-phenylphenyl)-1,4-dihydropyrimidin-4-yl]phenyl]phenyl]methanediamine?
The InChIKey is WPVQXTNQIVITFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H40N6/c52-49(57-51-55-46(38-16-7-2-8-17-38)34-47(56-51)39-18-9-3-10-19-39)41-30-26-37(27-31-41)43-22-13-23-44(32-43)48-33-45(53-50(54-48)42-20-11-4-12-21-42)40-28-24-36(25-29-40)35-14-5-1-6-15-35/h1-34,48-49H,52H2,(H,53,54)(H,55,56,57).
What are the key properties of N'-(4,6-diphenylpyrimidin-2-yl)-1-[4-[3-[2-phenyl-6-(4-phenylphenyl)-1,4-dihydropyrimidin-4-yl]phenyl]phenyl]methanediamine?
N'-(4,6-diphenylpyrimidin-2-yl)-1-[4-[3-[2-phenyl-6-(4-phenylphenyl)-1,4-dihydropyrimidin-4-yl]phenyl]phenyl]methanediamine has a molecular weight of 736.92 g/mol, XLogP of 11.35, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4,6-diphenylpyrimidin-2-yl)-1-[4-[3-[2-phenyl-6-(4-phenylphenyl)-1,4-dihydropyrimidin-4-yl]phenyl]phenyl]methanediamine is sourced from PubChem (CID 145390184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).