2-[(Z)-N-[[2-(4-bromophenyl)-6-phenylpyrimidin-4-yl]-methylamino]-C-methylcarbonimidoyl]phenol

C25H21BrN4O — CID 135933071

IUPAC2-[(Z)-N-[[2-(4-bromophenyl)-6-phenylpyrimidin-4-yl]-methylamino]-C-methylcarbonimidoyl]phenol
SMILESC/C(=N/N(C)c1cc(-c2ccccc2)nc(-c2ccc(Br)cc2)n1)c1ccccc1O
InChIInChI=1S/C25H21BrN4O/c1-17(21-10-6-7-11-23(21)31)29-30(2)24-16-22(18-8-4-3-5-9-18)27-25(28-24)19-12-14-20(26)15-13-19/h3-16,31H,1-2H3/b29-17-
InChIKeyCLNKIAJQLZLLCD-RHANQZHGSA-N
MW473.37 g/mol
LogP6.14
Rot. Bonds5

About 2-[(Z)-N-[[2-(4-bromophenyl)-6-phenylpyrimidin-4-yl]-methylamino]-C-methylcarbonimidoyl]phenol

2-[(Z)-N-[[2-(4-bromophenyl)-6-phenylpyrimidin-4-yl]-methylamino]-C-methylcarbonimidoyl]phenol (PubChem CID 135933071) has the molecular formula C25H21BrN4O and a molecular weight of 473.37 g/mol. Its IUPAC name is 2-[(Z)-N-[[2-(4-bromophenyl)-6-phenylpyrimidin-4-yl]-methylamino]-C-methylcarbonimidoyl]phenol.

Molecular Properties

Compound Name2-[(Z)-N-[[2-(4-bromophenyl)-6-phenylpyrimidin-4-yl]-methylamino]-C-methylcarbonimidoyl]phenol
PubChem CID135933071
Molecular FormulaC25H21BrN4O
Molecular Weight473.37 g/mol
Exact Mass472.09
IUPAC Name2-[(Z)-N-[[2-(4-bromophenyl)-6-phenylpyrimidin-4-yl]-methylamino]-C-methylcarbonimidoyl]phenol
SMILESC/C(=N/N(C)c1cc(-c2ccccc2)nc(-c2ccc(Br)cc2)n1)c1ccccc1O
InChIInChI=1S/C25H21BrN4O/c1-17(21-10-6-7-11-23(21)31)29-30(2)24-16-22(18-8-4-3-5-9-18)27-25(28-24)19-12-14-20(26)15-13-19/h3-16,31H,1-2H3/b29-17-
InChIKeyCLNKIAJQLZLLCD-RHANQZHGSA-N
XLogP6.14
TPSA61.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.37
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-bromophenyl)-4,6-diphenyl-1,3,5-triazine;4-(4-bromophenyl)-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 154929027
4-[N-[[2-(4-bromophenyl)-6-phenylpyrimidin-4-yl]amino]-C-methylcarbonimidoyl]-2-methylphenol
CID 3091873
4-(4-bromophenyl)-6-(4-phenylphenyl)-2-pyridin-4-ylpyrimidine
CID 158306088
2-[(Z)-[[2-(4-bromophenyl)-6-phenylpyrimidin-4-yl]hydrazinylidene]methyl]phenol
CID 135907237
2-(4-bromophenyl)-4,6-bis(3-phenylphenyl)pyrimidine
CID 130452666
4-[6-(4-bromophenyl)-2-phenylpyrimidin-4-yl]benzonitrile
CID 44542251
N-[1-(4-iodophenyl)ethylideneamino]-N-methyl-4,6-diphenylpyrimidin-2-amine
CID 3099335
4-(4-bromophenyl)-2,6-bis(3-phenylphenyl)pyrimidine
CID 166009976
N,N-diethyl-2,6-diphenylpyrimidin-4-amine
CID 2057498
2-[(Z)-N-[[4-(4-methoxyphenyl)-6-phenylpyrimidin-2-yl]amino]-C-methylcarbonimidoyl]phenol
CID 136747859
4-bromo-2-[(Z)-[(4,6-diphenylpyrimidin-2-yl)-methylhydrazinylidene]methyl]phenol
CID 135421596
2-phenyl-4,6-bis(4-phenylphenyl)pyrimidine
CID 58604250

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-N-[[2-(4-bromophenyl)-6-phenylpyrimidin-4-yl]-methylamino]-C-methylcarbonimidoyl]phenol?
The IUPAC name of 2-[(Z)-N-[[2-(4-bromophenyl)-6-phenylpyrimidin-4-yl]-methylamino]-C-methylcarbonimidoyl]phenol (CID 135933071) is 2-[(Z)-N-[[2-(4-bromophenyl)-6-phenylpyrimidin-4-yl]-methylamino]-C-methylcarbonimidoyl]phenol.
What is the SMILES notation for 2-[(Z)-N-[[2-(4-bromophenyl)-6-phenylpyrimidin-4-yl]-methylamino]-C-methylcarbonimidoyl]phenol?
The canonical SMILES for 2-[(Z)-N-[[2-(4-bromophenyl)-6-phenylpyrimidin-4-yl]-methylamino]-C-methylcarbonimidoyl]phenol is C/C(=N/N(C)c1cc(-c2ccccc2)nc(-c2ccc(Br)cc2)n1)c1ccccc1O.
What is the InChIKey of 2-[(Z)-N-[[2-(4-bromophenyl)-6-phenylpyrimidin-4-yl]-methylamino]-C-methylcarbonimidoyl]phenol?
The InChIKey is CLNKIAJQLZLLCD-RHANQZHGSA-N. The full InChI is InChI=1S/C25H21BrN4O/c1-17(21-10-6-7-11-23(21)31)29-30(2)24-16-22(18-8-4-3-5-9-18)27-25(28-24)19-12-14-20(26)15-13-19/h3-16,31H,1-2H3/b29-17-.
What are the key properties of 2-[(Z)-N-[[2-(4-bromophenyl)-6-phenylpyrimidin-4-yl]-methylamino]-C-methylcarbonimidoyl]phenol?
2-[(Z)-N-[[2-(4-bromophenyl)-6-phenylpyrimidin-4-yl]-methylamino]-C-methylcarbonimidoyl]phenol has a molecular weight of 473.37 g/mol, XLogP of 6.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-N-[[2-(4-bromophenyl)-6-phenylpyrimidin-4-yl]-methylamino]-C-methylcarbonimidoyl]phenol is sourced from PubChem (CID 135933071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).