2-[[2-(3-hydroxy-4,5-dimethoxyanilino)-5-(2-phenylethyl)pyrimidin-4-yl]amino]-N-methylbenzamide

C28H29N5O4 — CID 118908158

IUPAC2-[[2-(3-hydroxy-4,5-dimethoxyanilino)-5-(2-phenylethyl)pyrimidin-4-yl]amino]-N-methylbenzamide
SMILESCNC(=O)c1ccccc1Nc1nc(Nc2cc(O)c(OC)c(OC)c2)ncc1CCc1ccccc1
InChIInChI=1S/C28H29N5O4/c1-29-27(35)21-11-7-8-12-22(21)32-26-19(14-13-18-9-5-4-6-10-18)17-30-28(33-26)31-20-15-23(34)25(37-3)24(16-20)36-2/h4-12,15-17,34H,13-14H2,1-3H3,(H,29,35)(H2,30,31,32,33)
InChIKeySMSIKEFXLYBEJG-UHFFFAOYSA-N
MW499.57 g/mol
LogP4.83
Rot. Bonds10

About 2-[[2-(3-hydroxy-4,5-dimethoxyanilino)-5-(2-phenylethyl)pyrimidin-4-yl]amino]-N-methylbenzamide

2-[[2-(3-hydroxy-4,5-dimethoxyanilino)-5-(2-phenylethyl)pyrimidin-4-yl]amino]-N-methylbenzamide (PubChem CID 118908158) has the molecular formula C28H29N5O4 and a molecular weight of 499.57 g/mol. Its IUPAC name is 2-[[2-(3-hydroxy-4,5-dimethoxyanilino)-5-(2-phenylethyl)pyrimidin-4-yl]amino]-N-methylbenzamide.

Molecular Properties

Compound Name2-[[2-(3-hydroxy-4,5-dimethoxyanilino)-5-(2-phenylethyl)pyrimidin-4-yl]amino]-N-methylbenzamide
PubChem CID118908158
Molecular FormulaC28H29N5O4
Molecular Weight499.57 g/mol
Exact Mass499.22
IUPAC Name2-[[2-(3-hydroxy-4,5-dimethoxyanilino)-5-(2-phenylethyl)pyrimidin-4-yl]amino]-N-methylbenzamide
SMILESCNC(=O)c1ccccc1Nc1nc(Nc2cc(O)c(OC)c(OC)c2)ncc1CCc1ccccc1
InChIInChI=1S/C28H29N5O4/c1-29-27(35)21-11-7-8-12-22(21)32-26-19(14-13-18-9-5-4-6-10-18)17-30-28(33-26)31-20-15-23(34)25(37-3)24(16-20)36-2/h4-12,15-17,34H,13-14H2,1-3H3,(H,29,35)(H2,30,31,32,33)
InChIKeySMSIKEFXLYBEJG-UHFFFAOYSA-N
XLogP4.83
TPSA117.63 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.57
LogP ≤ 54.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

N-methyl-2-[2-(3,4,5-trimethoxyanilino)thieno[3,2-d]pyrimidin-7-yl]benzamide
CID 164626714
4-[2-(4-methylbenzoyl)anilino]-2-(3,4,5-trimethoxyanilino)pyrimidine-5-carbonitrile
CID 68796093
2-[[2-(5-amino-2-methoxyanilino)-5-chloropyrimidin-4-yl]amino]-N-methylbenzamide
CID 67468507
2-[[5-methoxy-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-methylbenzamide
CID 155527161
N-pentan-3-yl-2-[[4-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]amino]benzamide
CID 71812787
2-[[5-chloro-2-[4-[4-[(2-formylprop-2-enylamino)methyl]anilino]-2-methoxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide
CID 129257188
[2-[[5-chloro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 90835460
[1,5-dimethoxy-3-[3-methoxy-4-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pentan-3-yl]phosphonic acid
CID 67253951
3-[[4-(3-hydroxy-4,5-dimethoxyanilino)-1,3,5-triazin-2-yl]amino]benzoic acid
CID 142056685
5-methyl-4-[2-(sulfinoamino)anilino]-2-(3,4,5-trimethoxyanilino)pyrimidine
CID 66953463
methyl 1-[4-[[5-chloro-4-[2-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]pyrrole-2-carboxylate
CID 162658824
methyl 4-[[4-anilino-5-(methylcarbamoyl)pyrimidin-2-yl]amino]benzoate
CID 143285064

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-hydroxy-4,5-dimethoxyanilino)-5-(2-phenylethyl)pyrimidin-4-yl]amino]-N-methylbenzamide?
The IUPAC name of 2-[[2-(3-hydroxy-4,5-dimethoxyanilino)-5-(2-phenylethyl)pyrimidin-4-yl]amino]-N-methylbenzamide (CID 118908158) is 2-[[2-(3-hydroxy-4,5-dimethoxyanilino)-5-(2-phenylethyl)pyrimidin-4-yl]amino]-N-methylbenzamide.
What is the SMILES notation for 2-[[2-(3-hydroxy-4,5-dimethoxyanilino)-5-(2-phenylethyl)pyrimidin-4-yl]amino]-N-methylbenzamide?
The canonical SMILES for 2-[[2-(3-hydroxy-4,5-dimethoxyanilino)-5-(2-phenylethyl)pyrimidin-4-yl]amino]-N-methylbenzamide is CNC(=O)c1ccccc1Nc1nc(Nc2cc(O)c(OC)c(OC)c2)ncc1CCc1ccccc1.
What is the InChIKey of 2-[[2-(3-hydroxy-4,5-dimethoxyanilino)-5-(2-phenylethyl)pyrimidin-4-yl]amino]-N-methylbenzamide?
The InChIKey is SMSIKEFXLYBEJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O4/c1-29-27(35)21-11-7-8-12-22(21)32-26-19(14-13-18-9-5-4-6-10-18)17-30-28(33-26)31-20-15-23(34)25(37-3)24(16-20)36-2/h4-12,15-17,34H,13-14H2,1-3H3,(H,29,35)(H2,30,31,32,33).
What are the key properties of 2-[[2-(3-hydroxy-4,5-dimethoxyanilino)-5-(2-phenylethyl)pyrimidin-4-yl]amino]-N-methylbenzamide?
2-[[2-(3-hydroxy-4,5-dimethoxyanilino)-5-(2-phenylethyl)pyrimidin-4-yl]amino]-N-methylbenzamide has a molecular weight of 499.57 g/mol, XLogP of 4.83, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-hydroxy-4,5-dimethoxyanilino)-5-(2-phenylethyl)pyrimidin-4-yl]amino]-N-methylbenzamide is sourced from PubChem (CID 118908158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).