2-bromo-5-methoxy-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]benzamide

C26H24BrN5O3 — CID 122287097

IUPAC2-bromo-5-methoxy-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]benzamide
SMILESCOc1ccc(Nc2cc(C)nc(Nc3ccc(NC(=O)c4cc(OC)ccc4Br)cc3)n2)cc1
InChIInChI=1S/C26H24BrN5O3/c1-16-14-24(29-17-8-10-20(34-2)11-9-17)32-26(28-16)31-19-6-4-18(5-7-19)30-25(33)22-15-21(35-3)12-13-23(22)27/h4-15H,1-3H3,(H,30,33)(H2,28,29,31,32)
InChIKeyIQEXRGHOJMJCHH-UHFFFAOYSA-N
MW534.41 g/mol
LogP6.30
Rot. Bonds8

About 2-bromo-5-methoxy-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]benzamide

2-bromo-5-methoxy-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]benzamide (PubChem CID 122287097) has the molecular formula C26H24BrN5O3 and a molecular weight of 534.41 g/mol. Its IUPAC name is 2-bromo-5-methoxy-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]benzamide.

Molecular Properties

Compound Name2-bromo-5-methoxy-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]benzamide
PubChem CID122287097
Molecular FormulaC26H24BrN5O3
Molecular Weight534.41 g/mol
Exact Mass533.11
IUPAC Name2-bromo-5-methoxy-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]benzamide
SMILESCOc1ccc(Nc2cc(C)nc(Nc3ccc(NC(=O)c4cc(OC)ccc4Br)cc3)n2)cc1
InChIInChI=1S/C26H24BrN5O3/c1-16-14-24(29-17-8-10-20(34-2)11-9-17)32-26(28-16)31-19-6-4-18(5-7-19)30-25(33)22-15-21(35-3)12-13-23(22)27/h4-15H,1-3H3,(H,30,33)(H2,28,29,31,32)
InChIKeyIQEXRGHOJMJCHH-UHFFFAOYSA-N
XLogP6.30
TPSA97.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.41
LogP ≤ 56.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-bromo-5-methoxy-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]benzamide with MolForge

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Related Compounds

2-bromo-N-[4-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]phenyl]-5-methoxybenzamide
CID 122325809
N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]-2-nitrobenzamide
CID 121032274
3-methoxy-N-[4-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]phenyl]benzamide
CID 44826839
N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]-5-methyl-1-phenylpyrazole-4-carboxamide
CID 122287009
N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]-2,1,3-benzothiadiazole-5-carboxamide
CID 122286994
2-bromo-N-(4-methoxyphenyl)-5-sulfanylbenzamide
CID 107019316
(E)-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]-3-phenylprop-2-enamide
CID 121032279
methyl 3-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112930678
1-[4-[[2-(3-methoxyanilino)-6-methylpyrimidin-4-yl]amino]phenyl]ethanone
CID 112930619
4-[[2-(3-methoxyanilino)-6-methylpyrimidin-4-yl]amino]benzoic acid
CID 113194354
methyl 3-[[2-(4-methoxyanilino)-6-methylpyrimidin-4-yl]amino]benzoate
CID 112930735
4-N-(3,4-dichlorophenyl)-2-N-(4-methoxyphenyl)-6-methylpyrimidine-2,4-diamine
CID 112930759

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-methoxy-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]benzamide?
The IUPAC name of 2-bromo-5-methoxy-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]benzamide (CID 122287097) is 2-bromo-5-methoxy-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]benzamide.
What is the SMILES notation for 2-bromo-5-methoxy-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]benzamide?
The canonical SMILES for 2-bromo-5-methoxy-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]benzamide is COc1ccc(Nc2cc(C)nc(Nc3ccc(NC(=O)c4cc(OC)ccc4Br)cc3)n2)cc1.
What is the InChIKey of 2-bromo-5-methoxy-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]benzamide?
The InChIKey is IQEXRGHOJMJCHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24BrN5O3/c1-16-14-24(29-17-8-10-20(34-2)11-9-17)32-26(28-16)31-19-6-4-18(5-7-19)30-25(33)22-15-21(35-3)12-13-23(22)27/h4-15H,1-3H3,(H,30,33)(H2,28,29,31,32).
What are the key properties of 2-bromo-5-methoxy-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]benzamide?
2-bromo-5-methoxy-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]benzamide has a molecular weight of 534.41 g/mol, XLogP of 6.30, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-methoxy-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]benzamide is sourced from PubChem (CID 122287097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).