N-[6-(4-bromophenyl)-5-ethenyl-2-phenylpyrimidin-4-yl]methanimine;4-(4-bromophenyl)-2-phenylpyrido[3,2-d]pyrimidine;4-(4-bromophenyl)-2-phenylquinazoline

C58H39Br3N8 — CID 144696821

IUPACN-[6-(4-bromophenyl)-5-ethenyl-2-phenylpyrimidin-4-yl]methanimine;4-(4-bromophenyl)-2-phenylpyrido[3,2-d]pyrimidine;4-(4-bromophenyl)-2-phenylquinazoline
SMILESBrc1ccc(-c2nc(-c3ccccc3)nc3ccccc23)cc1.Brc1ccc(-c2nc(-c3ccccc3)nc3cccnc23)cc1.C=Cc1c(N=C)nc(-c2ccccc2)nc1-c1ccc(Br)cc1
InChIInChI=1S/C20H13BrN2.C19H12BrN3.C19H14BrN3/c21-16-12-10-14(11-13-16)19-17-8-4-5-9-18(17)22-20(23-19)15-6-2-1-3-7-15;20-15-10-8-13(9-11-15)17-18-16(7-4-12-21-18)22-19(23-17)14-5-2-1-3-6-14;1-3-16-17(13-9-11-15(20)12-10-13)22-18(23-19(16)21-2)14-7-5-4-6-8-14/h1-13H;1-12H;3-12H,1-2H2
InChIKeyMTXCCCMQXSNOTC-UHFFFAOYSA-N
MW1087.72 g/mol
LogP16.40
Rot. Bonds8

About N-[6-(4-bromophenyl)-5-ethenyl-2-phenylpyrimidin-4-yl]methanimine;4-(4-bromophenyl)-2-phenylpyrido[3,2-d]pyrimidine;4-(4-bromophenyl)-2-phenylquinazoline

N-[6-(4-bromophenyl)-5-ethenyl-2-phenylpyrimidin-4-yl]methanimine;4-(4-bromophenyl)-2-phenylpyrido[3,2-d]pyrimidine;4-(4-bromophenyl)-2-phenylquinazoline (PubChem CID 144696821) has the molecular formula C58H39Br3N8 and a molecular weight of 1087.72 g/mol. Its IUPAC name is N-[6-(4-bromophenyl)-5-ethenyl-2-phenylpyrimidin-4-yl]methanimine;4-(4-bromophenyl)-2-phenylpyrido[3,2-d]pyrimidine;4-(4-bromophenyl)-2-phenylquinazoline.

Molecular Properties

Compound NameN-[6-(4-bromophenyl)-5-ethenyl-2-phenylpyrimidin-4-yl]methanimine;4-(4-bromophenyl)-2-phenylpyrido[3,2-d]pyrimidine;4-(4-bromophenyl)-2-phenylquinazoline
PubChem CID144696821
Molecular FormulaC58H39Br3N8
Molecular Weight1087.72 g/mol
Exact Mass1084.08
IUPAC NameN-[6-(4-bromophenyl)-5-ethenyl-2-phenylpyrimidin-4-yl]methanimine;4-(4-bromophenyl)-2-phenylpyrido[3,2-d]pyrimidine;4-(4-bromophenyl)-2-phenylquinazoline
SMILESBrc1ccc(-c2nc(-c3ccccc3)nc3ccccc23)cc1.Brc1ccc(-c2nc(-c3ccccc3)nc3cccnc23)cc1.C=Cc1c(N=C)nc(-c2ccccc2)nc1-c1ccc(Br)cc1
InChIInChI=1S/C20H13BrN2.C19H12BrN3.C19H14BrN3/c21-16-12-10-14(11-13-16)19-17-8-4-5-9-18(17)22-20(23-19)15-6-2-1-3-7-15;20-15-10-8-13(9-11-15)17-18-16(7-4-12-21-18)22-19(23-17)14-5-2-1-3-6-14;1-3-16-17(13-9-11-15(20)12-10-13)22-18(23-19(16)21-2)14-7-5-4-6-8-14/h1-13H;1-12H;3-12H,1-2H2
InChIKeyMTXCCCMQXSNOTC-UHFFFAOYSA-N
XLogP16.40
TPSA102.59 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001087.72
LogP ≤ 516.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze N-[6-(4-bromophenyl)-5-ethenyl-2-phenylpyrimidin-4-yl]methanimine;4-(4-bromophenyl)-2-phenylpyrido[3,2-d]pyrimidine;4-(4-bromophenyl)-2-phenylquinazoline with MolForge

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Related Compounds

6-(9H-acridin-10-ylmethyl)pteridine-2,4-diamine
CID 483225
4-N-(3-bromophenyl)-6-N-(pyridin-3-ylmethyl)pyrido[3,4-d]pyrimidine-4,6-diamine
CID 5328365
4-[(3-Bromophenyl)amino]-6-[[2-(2-pyridyl)ethyl]amino]pyrido[3,4-d]pyrimidine
CID 5328366
5-(3-Bromo-phenyl)-7-[6-(methyl-pyridin-3-ylmethyl-amino)-pyridin-3-yl]-pyrido[2,3-d]pyrimidin-4-ylamine
CID 44305631
4-[(Benzyl)(4-pyridyl)amino]-2-(5-bromo-2-fluorophenyl)pteridine
CID 44432067
3-(5-Bromo-3-(trifluoromethyl)pyridin-2-yl)-N-(5-(trifluoromethyl)pyridin-2-yl)pyrido[2,3-b]pyrazin-8-amine
CID 49863889
4-(4-(5-Benzylpyrimidin-2-yl)piperazin-1-yl)quinazoline
CID 53249002
US10167270, Example 10
CID 124168411
4-(4-Phenylpiperazin-1-yl)-2-pyridin-2-ylquinazoline
CID 661691
4-(4-Benzylpiperazin-1-yl)-2-(pyridin-2-yl)quinazoline
CID 661762
7-Bromo-2,3-bis(4-methylphenyl)pyrido[2,3-b]pyrazine
CID 2544769
2-(2-bromophenyl)-N-[(4-pyridin-3-ylphenyl)methyl]quinazolin-4-amine
CID 60167912

Frequently Asked Questions

What is the IUPAC name of N-[6-(4-bromophenyl)-5-ethenyl-2-phenylpyrimidin-4-yl]methanimine;4-(4-bromophenyl)-2-phenylpyrido[3,2-d]pyrimidine;4-(4-bromophenyl)-2-phenylquinazoline?
The IUPAC name of N-[6-(4-bromophenyl)-5-ethenyl-2-phenylpyrimidin-4-yl]methanimine;4-(4-bromophenyl)-2-phenylpyrido[3,2-d]pyrimidine;4-(4-bromophenyl)-2-phenylquinazoline (CID 144696821) is N-[6-(4-bromophenyl)-5-ethenyl-2-phenylpyrimidin-4-yl]methanimine;4-(4-bromophenyl)-2-phenylpyrido[3,2-d]pyrimidine;4-(4-bromophenyl)-2-phenylquinazoline.
What is the SMILES notation for N-[6-(4-bromophenyl)-5-ethenyl-2-phenylpyrimidin-4-yl]methanimine;4-(4-bromophenyl)-2-phenylpyrido[3,2-d]pyrimidine;4-(4-bromophenyl)-2-phenylquinazoline?
The canonical SMILES for N-[6-(4-bromophenyl)-5-ethenyl-2-phenylpyrimidin-4-yl]methanimine;4-(4-bromophenyl)-2-phenylpyrido[3,2-d]pyrimidine;4-(4-bromophenyl)-2-phenylquinazoline is Brc1ccc(-c2nc(-c3ccccc3)nc3ccccc23)cc1.Brc1ccc(-c2nc(-c3ccccc3)nc3cccnc23)cc1.C=Cc1c(N=C)nc(-c2ccccc2)nc1-c1ccc(Br)cc1.
What is the InChIKey of N-[6-(4-bromophenyl)-5-ethenyl-2-phenylpyrimidin-4-yl]methanimine;4-(4-bromophenyl)-2-phenylpyrido[3,2-d]pyrimidine;4-(4-bromophenyl)-2-phenylquinazoline?
The InChIKey is MTXCCCMQXSNOTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13BrN2.C19H12BrN3.C19H14BrN3/c21-16-12-10-14(11-13-16)19-17-8-4-5-9-18(17)22-20(23-19)15-6-2-1-3-7-15;20-15-10-8-13(9-11-15)17-18-16(7-4-12-21-18)22-19(23-17)14-5-2-1-3-6-14;1-3-16-17(13-9-11-15(20)12-10-13)22-18(23-19(16)21-2)14-7-5-4-6-8-14/h1-13H;1-12H;3-12H,1-2H2.
What are the key properties of N-[6-(4-bromophenyl)-5-ethenyl-2-phenylpyrimidin-4-yl]methanimine;4-(4-bromophenyl)-2-phenylpyrido[3,2-d]pyrimidine;4-(4-bromophenyl)-2-phenylquinazoline?
N-[6-(4-bromophenyl)-5-ethenyl-2-phenylpyrimidin-4-yl]methanimine;4-(4-bromophenyl)-2-phenylpyrido[3,2-d]pyrimidine;4-(4-bromophenyl)-2-phenylquinazoline has a molecular weight of 1087.72 g/mol, XLogP of 16.40, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(4-bromophenyl)-5-ethenyl-2-phenylpyrimidin-4-yl]methanimine;4-(4-bromophenyl)-2-phenylpyrido[3,2-d]pyrimidine;4-(4-bromophenyl)-2-phenylquinazoline is sourced from PubChem (CID 144696821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).