5-bromo-2-N,4-N-bis(2-methoxy-5-methyl-4-phenylphenyl)pyrimidine-2,4-diamine

C32H29BrN4O2 — CID 22060571

IUPAC5-bromo-2-N,4-N-bis(2-methoxy-5-methyl-4-phenylphenyl)pyrimidine-2,4-diamine
SMILESCOc1cc(-c2ccccc2)c(C)cc1Nc1ncc(Br)c(Nc2cc(C)c(-c3ccccc3)cc2OC)n1
InChIInChI=1S/C32H29BrN4O2/c1-20-15-27(29(38-3)17-24(20)22-11-7-5-8-12-22)35-31-26(33)19-34-32(37-31)36-28-16-21(2)25(18-30(28)39-4)23-13-9-6-10-14-23/h5-19H,1-4H3,(H2,34,35,36,37)
InChIKeyAKPOSISNZPBVEJ-UHFFFAOYSA-N
MW581.51 g/mol
LogP8.69
Rot. Bonds8

About 5-bromo-2-N,4-N-bis(2-methoxy-5-methyl-4-phenylphenyl)pyrimidine-2,4-diamine

5-bromo-2-N,4-N-bis(2-methoxy-5-methyl-4-phenylphenyl)pyrimidine-2,4-diamine (PubChem CID 22060571) has the molecular formula C32H29BrN4O2 and a molecular weight of 581.51 g/mol. Its IUPAC name is 5-bromo-2-N,4-N-bis(2-methoxy-5-methyl-4-phenylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-bromo-2-N,4-N-bis(2-methoxy-5-methyl-4-phenylphenyl)pyrimidine-2,4-diamine
PubChem CID22060571
Molecular FormulaC32H29BrN4O2
Molecular Weight581.51 g/mol
Exact Mass580.15
IUPAC Name5-bromo-2-N,4-N-bis(2-methoxy-5-methyl-4-phenylphenyl)pyrimidine-2,4-diamine
SMILESCOc1cc(-c2ccccc2)c(C)cc1Nc1ncc(Br)c(Nc2cc(C)c(-c3ccccc3)cc2OC)n1
InChIInChI=1S/C32H29BrN4O2/c1-20-15-27(29(38-3)17-24(20)22-11-7-5-8-12-22)35-31-26(33)19-34-32(37-31)36-28-16-21(2)25(18-30(28)39-4)23-13-9-6-10-14-23/h5-19H,1-4H3,(H2,34,35,36,37)
InChIKeyAKPOSISNZPBVEJ-UHFFFAOYSA-N
XLogP8.69
TPSA68.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.51
LogP ≤ 58.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[5-chloro-2-(2-methoxy-5-methyl-4-phenylanilino)pyrimidin-4-yl]amino]benzonitrile
CID 59764481
1-[4-[4-[[5-chloro-4-(2-methylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]phenyl]ethanone
CID 143694729
4-[4-[[5-chloro-4-(2-methylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-methylphenyl]benzamide
CID 143694634
5-bromo-4-N-(2,4-dimethoxyphenyl)-2-N-methylpyrimidine-2,4-diamine
CID 80763611
5-methyl-2-N,4-N-bis(2-phenylphenyl)pyrimidine-2,4-diamine
CID 22060710
4-N-[2-(1-aminoethenyl)-3-pyridinyl]-5-chloro-2-N-[2-methoxy-5-methyl-4-[4-[1-(methylamino)ethenyl]phenyl]phenyl]pyrimidine-2,4-diamine
CID 89203301
5-bromo-4-N-[3-(dimethylamino)-4-pyridinyl]-2-N-[2-methoxy-5-methyl-4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 155457140
5-bromo-2-N-(3,4-dimethoxyphenyl)-4-N-[2-(methylsulfanylamino)phenyl]pyrimidine-2,4-diamine
CID 143861926
5-bromo-4-N-(1-dimethylphosphanylnaphthalen-2-yl)-2-N-[2-methoxy-5-methyl-4-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)phenyl]pyrimidine-2,4-diamine
CID 146624530
5-bromo-4-N-(2-dimethylphosphanylphenyl)-2-N-(2-methoxy-5-nitrophenyl)pyrimidine-2,4-diamine
CID 90066079
5-bromo-2-hydrazinyl-N-(5-methoxy-2-methylphenyl)pyrimidin-4-amine
CID 114252987
1-methoxy-4-methyl-2,5-diphenylbenzene
CID 20717375

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-N,4-N-bis(2-methoxy-5-methyl-4-phenylphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 5-bromo-2-N,4-N-bis(2-methoxy-5-methyl-4-phenylphenyl)pyrimidine-2,4-diamine (CID 22060571) is 5-bromo-2-N,4-N-bis(2-methoxy-5-methyl-4-phenylphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-bromo-2-N,4-N-bis(2-methoxy-5-methyl-4-phenylphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-bromo-2-N,4-N-bis(2-methoxy-5-methyl-4-phenylphenyl)pyrimidine-2,4-diamine is COc1cc(-c2ccccc2)c(C)cc1Nc1ncc(Br)c(Nc2cc(C)c(-c3ccccc3)cc2OC)n1.
What is the InChIKey of 5-bromo-2-N,4-N-bis(2-methoxy-5-methyl-4-phenylphenyl)pyrimidine-2,4-diamine?
The InChIKey is AKPOSISNZPBVEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29BrN4O2/c1-20-15-27(29(38-3)17-24(20)22-11-7-5-8-12-22)35-31-26(33)19-34-32(37-31)36-28-16-21(2)25(18-30(28)39-4)23-13-9-6-10-14-23/h5-19H,1-4H3,(H2,34,35,36,37).
What are the key properties of 5-bromo-2-N,4-N-bis(2-methoxy-5-methyl-4-phenylphenyl)pyrimidine-2,4-diamine?
5-bromo-2-N,4-N-bis(2-methoxy-5-methyl-4-phenylphenyl)pyrimidine-2,4-diamine has a molecular weight of 581.51 g/mol, XLogP of 8.69, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-N,4-N-bis(2-methoxy-5-methyl-4-phenylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 22060571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).