3-methoxy-N-[4-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]phenyl]benzamide

C26H25N5O2 — CID 44826839

IUPAC3-methoxy-N-[4-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]phenyl]benzamide
SMILESCOc1cccc(C(=O)Nc2ccc(Nc3nc(C)cc(Nc4ccc(C)cc4)n3)cc2)c1
InChIInChI=1S/C26H25N5O2/c1-17-7-9-20(10-8-17)28-24-15-18(2)27-26(31-24)30-22-13-11-21(12-14-22)29-25(32)19-5-4-6-23(16-19)33-3/h4-16H,1-3H3,(H,29,32)(H2,27,28,30,31)
InChIKeyYPIUBOHUFWZAPC-UHFFFAOYSA-N
MW439.52 g/mol
LogP5.84
Rot. Bonds7

About 3-methoxy-N-[4-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]phenyl]benzamide

3-methoxy-N-[4-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]phenyl]benzamide (PubChem CID 44826839) has the molecular formula C26H25N5O2 and a molecular weight of 439.52 g/mol. Its IUPAC name is 3-methoxy-N-[4-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]phenyl]benzamide.

Molecular Properties

Compound Name3-methoxy-N-[4-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]phenyl]benzamide
PubChem CID44826839
Molecular FormulaC26H25N5O2
Molecular Weight439.52 g/mol
Exact Mass439.20
IUPAC Name3-methoxy-N-[4-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]phenyl]benzamide
SMILESCOc1cccc(C(=O)Nc2ccc(Nc3nc(C)cc(Nc4ccc(C)cc4)n3)cc2)c1
InChIInChI=1S/C26H25N5O2/c1-17-7-9-20(10-8-17)28-24-15-18(2)27-26(31-24)30-22-13-11-21(12-14-22)29-25(32)19-5-4-6-23(16-19)33-3/h4-16H,1-3H3,(H,29,32)(H2,27,28,30,31)
InChIKeyYPIUBOHUFWZAPC-UHFFFAOYSA-N
XLogP5.84
TPSA88.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.52
LogP ≤ 55.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]phenyl]naphthalene-2-carboxamide
CID 18566649
N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-4-phenoxybenzamide
CID 122296113
N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]-2,1,3-benzothiadiazole-5-carboxamide
CID 122286994
4-chloro-N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzamide
CID 121090463
N-[4-[(4-anilino-6-methylpyrimidin-2-yl)amino]phenyl]-3,4-dimethoxybenzamide
CID 44826831
N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-2,1,3-benzothiadiazole-5-carboxamide
CID 122296069
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
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
2-bromo-5-methoxy-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]benzamide
CID 122287097
N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-3-methoxybenzamide
CID 122296586

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-[4-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]phenyl]benzamide?
The IUPAC name of 3-methoxy-N-[4-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]phenyl]benzamide (CID 44826839) is 3-methoxy-N-[4-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]phenyl]benzamide.
What is the SMILES notation for 3-methoxy-N-[4-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]phenyl]benzamide?
The canonical SMILES for 3-methoxy-N-[4-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]phenyl]benzamide is COc1cccc(C(=O)Nc2ccc(Nc3nc(C)cc(Nc4ccc(C)cc4)n3)cc2)c1.
What is the InChIKey of 3-methoxy-N-[4-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]phenyl]benzamide?
The InChIKey is YPIUBOHUFWZAPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O2/c1-17-7-9-20(10-8-17)28-24-15-18(2)27-26(31-24)30-22-13-11-21(12-14-22)29-25(32)19-5-4-6-23(16-19)33-3/h4-16H,1-3H3,(H,29,32)(H2,27,28,30,31).
What are the key properties of 3-methoxy-N-[4-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]phenyl]benzamide?
3-methoxy-N-[4-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]phenyl]benzamide has a molecular weight of 439.52 g/mol, XLogP of 5.84, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N-[4-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]phenyl]benzamide is sourced from PubChem (CID 44826839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).