N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-4-phenoxybenzamide

C31H27N5O2 — CID 122296113

IUPACN-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-4-phenoxybenzamide
SMILESCc1ccc(Nc2nc(C)cc(Nc3ccc(NC(=O)c4ccc(Oc5ccccc5)cc4)cc3)n2)cc1
InChIInChI=1S/C31H27N5O2/c1-21-8-12-26(13-9-21)35-31-32-22(2)20-29(36-31)33-24-14-16-25(17-15-24)34-30(37)23-10-18-28(19-11-23)38-27-6-4-3-5-7-27/h3-20H,1-2H3,(H,34,37)(H2,32,33,35,36)
InChIKeyYNNULSICVDMWOB-UHFFFAOYSA-N
MW501.59 g/mol
LogP7.63
Rot. Bonds8

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

N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-4-phenoxybenzamide (PubChem CID 122296113) has the molecular formula C31H27N5O2 and a molecular weight of 501.59 g/mol. Its IUPAC name is N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-4-phenoxybenzamide.

Molecular Properties

Compound NameN-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-4-phenoxybenzamide
PubChem CID122296113
Molecular FormulaC31H27N5O2
Molecular Weight501.59 g/mol
Exact Mass501.22
IUPAC NameN-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-4-phenoxybenzamide
SMILESCc1ccc(Nc2nc(C)cc(Nc3ccc(NC(=O)c4ccc(Oc5ccccc5)cc4)cc3)n2)cc1
InChIInChI=1S/C31H27N5O2/c1-21-8-12-26(13-9-21)35-31-32-22(2)20-29(36-31)33-24-14-16-25(17-15-24)34-30(37)23-10-18-28(19-11-23)38-27-6-4-3-5-7-27/h3-20H,1-2H3,(H,34,37)(H2,32,33,35,36)
InChIKeyYNNULSICVDMWOB-UHFFFAOYSA-N
XLogP7.63
TPSA88.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.59
LogP ≤ 57.63
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-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-4-phenoxybenzamide
CID 122287304
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]-4-butoxybenzamide
CID 27621694
3-methoxy-N-[4-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]phenyl]benzamide
CID 44826839
1-[4-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]phenyl]-3-phenylurea
CID 18566756
N-[4-[(4-anilino-6-methylpyrimidin-2-yl)amino]phenyl]-3,4-dimethoxybenzamide
CID 44826831
4-[[6-(4-methylphenyl)pyridazin-3-yl]amino]-N-(4-phenoxyphenyl)benzamide
CID 46320741
2-iodo-N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzamide
CID 121090495
N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-2,1,3-benzothiadiazole-5-carboxamide
CID 122296069
methyl 4-[(2-anilino-6-methylpyrimidin-4-yl)amino]benzoate
CID 112926950
N-[4-[(4-anilino-6-methylpyrimidin-2-yl)amino]phenyl]-2-methylbenzamide
CID 121032199

Frequently Asked Questions

What is the IUPAC name of N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-4-phenoxybenzamide?
The IUPAC name of N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-4-phenoxybenzamide (CID 122296113) is N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-4-phenoxybenzamide.
What is the SMILES notation for N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-4-phenoxybenzamide?
The canonical SMILES for N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-4-phenoxybenzamide is Cc1ccc(Nc2nc(C)cc(Nc3ccc(NC(=O)c4ccc(Oc5ccccc5)cc4)cc3)n2)cc1.
What is the InChIKey of N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-4-phenoxybenzamide?
The InChIKey is YNNULSICVDMWOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N5O2/c1-21-8-12-26(13-9-21)35-31-32-22(2)20-29(36-31)33-24-14-16-25(17-15-24)34-30(37)23-10-18-28(19-11-23)38-27-6-4-3-5-7-27/h3-20H,1-2H3,(H,34,37)(H2,32,33,35,36).
What are the key properties of N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-4-phenoxybenzamide?
N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-4-phenoxybenzamide has a molecular weight of 501.59 g/mol, XLogP of 7.63, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-4-phenoxybenzamide is sourced from PubChem (CID 122296113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).