N-[2,4-bis(4-methoxyanilino)-6-methylpyrimidin-5-yl]-3-methylbenzamide

C27H27N5O3 — CID 46324050

IUPACN-[2,4-bis(4-methoxyanilino)-6-methylpyrimidin-5-yl]-3-methylbenzamide
SMILESCOc1ccc(Nc2nc(C)c(NC(=O)c3cccc(C)c3)c(Nc3ccc(OC)cc3)n2)cc1
InChIInChI=1S/C27H27N5O3/c1-17-6-5-7-19(16-17)26(33)31-24-18(2)28-27(30-21-10-14-23(35-4)15-11-21)32-25(24)29-20-8-12-22(34-3)13-9-20/h5-16H,1-4H3,(H,31,33)(H2,28,29,30,32)
InChIKeyXTQMXILGNUJWFT-UHFFFAOYSA-N
MW469.55 g/mol
LogP5.85
Rot. Bonds8

About N-[2,4-bis(4-methoxyanilino)-6-methylpyrimidin-5-yl]-3-methylbenzamide

N-[2,4-bis(4-methoxyanilino)-6-methylpyrimidin-5-yl]-3-methylbenzamide (PubChem CID 46324050) has the molecular formula C27H27N5O3 and a molecular weight of 469.55 g/mol. Its IUPAC name is N-[2,4-bis(4-methoxyanilino)-6-methylpyrimidin-5-yl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[2,4-bis(4-methoxyanilino)-6-methylpyrimidin-5-yl]-3-methylbenzamide
PubChem CID46324050
Molecular FormulaC27H27N5O3
Molecular Weight469.55 g/mol
Exact Mass469.21
IUPAC NameN-[2,4-bis(4-methoxyanilino)-6-methylpyrimidin-5-yl]-3-methylbenzamide
SMILESCOc1ccc(Nc2nc(C)c(NC(=O)c3cccc(C)c3)c(Nc3ccc(OC)cc3)n2)cc1
InChIInChI=1S/C27H27N5O3/c1-17-6-5-7-19(16-17)26(33)31-24-18(2)28-27(30-21-10-14-23(35-4)15-11-21)32-25(24)29-20-8-12-22(34-3)13-9-20/h5-16H,1-4H3,(H,31,33)(H2,28,29,30,32)
InChIKeyXTQMXILGNUJWFT-UHFFFAOYSA-N
XLogP5.85
TPSA97.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.55
LogP ≤ 55.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2,4-bis(4-methoxyanilino)-6-methylpyrimidin-5-yl]furan-2-carboxamide
CID 46324048
N-[2,4-bis(4-ethoxyanilino)-6-methylpyrimidin-5-yl]benzamide
CID 22433684
1-N-(4-methoxyphenyl)-3-N-(2,4,6-trimethylphenyl)benzene-1,3-dicarboxamide
CID 109057390
N-[4-methyl-2,6-bis(4-methylanilino)pyrimidin-5-yl]furan-2-carboxamide
CID 20932940
N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-3-methylbenzamide
CID 27537410
3-methoxy-N-[4-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]phenyl]benzamide
CID 44826839
2,2-dimethyl-N-[4-methyl-2,6-bis(4-methylanilino)pyrimidin-5-yl]propanamide
CID 35397696
N-(2,5-dimethylphenyl)-2-(4-methoxyanilino)pyrimidine-5-carboxamide
CID 109266557
N-(2-ethyl-6-methylphenyl)-2-(4-methoxyanilino)pyrimidine-5-carboxamide
CID 109267728
3-N-(3-methoxyphenyl)-1-N-(4-methoxyphenyl)benzene-1,3-dicarboxamide
CID 109057620
N-(2,6-difluorophenyl)-2-(4-methoxyanilino)-6-methylpyrimidine-4-carboxamide
CID 109337577
methyl 4-[[4-(3-methoxyanilino)-6-methyl-5-nitropyrimidin-2-yl]amino]benzoate
CID 23964279

Frequently Asked Questions

What is the IUPAC name of N-[2,4-bis(4-methoxyanilino)-6-methylpyrimidin-5-yl]-3-methylbenzamide?
The IUPAC name of N-[2,4-bis(4-methoxyanilino)-6-methylpyrimidin-5-yl]-3-methylbenzamide (CID 46324050) is N-[2,4-bis(4-methoxyanilino)-6-methylpyrimidin-5-yl]-3-methylbenzamide.
What is the SMILES notation for N-[2,4-bis(4-methoxyanilino)-6-methylpyrimidin-5-yl]-3-methylbenzamide?
The canonical SMILES for N-[2,4-bis(4-methoxyanilino)-6-methylpyrimidin-5-yl]-3-methylbenzamide is COc1ccc(Nc2nc(C)c(NC(=O)c3cccc(C)c3)c(Nc3ccc(OC)cc3)n2)cc1.
What is the InChIKey of N-[2,4-bis(4-methoxyanilino)-6-methylpyrimidin-5-yl]-3-methylbenzamide?
The InChIKey is XTQMXILGNUJWFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O3/c1-17-6-5-7-19(16-17)26(33)31-24-18(2)28-27(30-21-10-14-23(35-4)15-11-21)32-25(24)29-20-8-12-22(34-3)13-9-20/h5-16H,1-4H3,(H,31,33)(H2,28,29,30,32).
What are the key properties of N-[2,4-bis(4-methoxyanilino)-6-methylpyrimidin-5-yl]-3-methylbenzamide?
N-[2,4-bis(4-methoxyanilino)-6-methylpyrimidin-5-yl]-3-methylbenzamide has a molecular weight of 469.55 g/mol, XLogP of 5.85, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,4-bis(4-methoxyanilino)-6-methylpyrimidin-5-yl]-3-methylbenzamide is sourced from PubChem (CID 46324050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).