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

C29H31N5O3 — CID 15990297

IUPACN-[2,4-bis(4-ethoxyanilino)-6-methylpyrimidin-5-yl]-4-methylbenzamide
SMILESCCOc1ccc(Nc2nc(C)c(NC(=O)c3ccc(C)cc3)c(Nc3ccc(OCC)cc3)n2)cc1
InChIInChI=1S/C29H31N5O3/c1-5-36-24-15-11-22(12-16-24)31-27-26(33-28(35)21-9-7-19(3)8-10-21)20(4)30-29(34-27)32-23-13-17-25(18-14-23)37-6-2/h7-18H,5-6H2,1-4H3,(H,33,35)(H2,30,31,32,34)
InChIKeyFMUBJPCZHLHGTG-UHFFFAOYSA-N
MW497.60 g/mol
LogP6.63
Rot. Bonds10

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

N-[2,4-bis(4-ethoxyanilino)-6-methylpyrimidin-5-yl]-4-methylbenzamide (PubChem CID 15990297) has the molecular formula C29H31N5O3 and a molecular weight of 497.60 g/mol. Its IUPAC name is N-[2,4-bis(4-ethoxyanilino)-6-methylpyrimidin-5-yl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[2,4-bis(4-ethoxyanilino)-6-methylpyrimidin-5-yl]-4-methylbenzamide
PubChem CID15990297
Molecular FormulaC29H31N5O3
Molecular Weight497.60 g/mol
Exact Mass497.24
IUPAC NameN-[2,4-bis(4-ethoxyanilino)-6-methylpyrimidin-5-yl]-4-methylbenzamide
SMILESCCOc1ccc(Nc2nc(C)c(NC(=O)c3ccc(C)cc3)c(Nc3ccc(OCC)cc3)n2)cc1
InChIInChI=1S/C29H31N5O3/c1-5-36-24-15-11-22(12-16-24)31-27-26(33-28(35)21-9-7-19(3)8-10-21)20(4)30-29(34-27)32-23-13-17-25(18-14-23)37-6-2/h7-18H,5-6H2,1-4H3,(H,33,35)(H2,30,31,32,34)
InChIKeyFMUBJPCZHLHGTG-UHFFFAOYSA-N
XLogP6.63
TPSA97.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.60
LogP ≤ 56.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2,4-bis(4-ethoxyanilino)-6-methylpyrimidin-5-yl]-4-methylbenzamide?
The IUPAC name of N-[2,4-bis(4-ethoxyanilino)-6-methylpyrimidin-5-yl]-4-methylbenzamide (CID 15990297) is N-[2,4-bis(4-ethoxyanilino)-6-methylpyrimidin-5-yl]-4-methylbenzamide.
What is the SMILES notation for N-[2,4-bis(4-ethoxyanilino)-6-methylpyrimidin-5-yl]-4-methylbenzamide?
The canonical SMILES for N-[2,4-bis(4-ethoxyanilino)-6-methylpyrimidin-5-yl]-4-methylbenzamide is CCOc1ccc(Nc2nc(C)c(NC(=O)c3ccc(C)cc3)c(Nc3ccc(OCC)cc3)n2)cc1.
What is the InChIKey of N-[2,4-bis(4-ethoxyanilino)-6-methylpyrimidin-5-yl]-4-methylbenzamide?
The InChIKey is FMUBJPCZHLHGTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O3/c1-5-36-24-15-11-22(12-16-24)31-27-26(33-28(35)21-9-7-19(3)8-10-21)20(4)30-29(34-27)32-23-13-17-25(18-14-23)37-6-2/h7-18H,5-6H2,1-4H3,(H,33,35)(H2,30,31,32,34).
What are the key properties of N-[2,4-bis(4-ethoxyanilino)-6-methylpyrimidin-5-yl]-4-methylbenzamide?
N-[2,4-bis(4-ethoxyanilino)-6-methylpyrimidin-5-yl]-4-methylbenzamide has a molecular weight of 497.60 g/mol, XLogP of 6.63, 10 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-ethoxyanilino)-6-methylpyrimidin-5-yl]-4-methylbenzamide is sourced from PubChem (CID 15990297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).