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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Related Compounds

(2S)-3-cyclohexyl-2-({4-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl}formamido)-N-{2-[(4-methoxyphenyl)amino]ethyl}propanamide
CID 23648340
Benzo[e]pyrimido[5,4-b][1,4]diazepin-6(11H)-one, 10
CID 57340657
N-[3-[6-(2-fluorophenyl)-2-[4-(2-methoxyethoxy)anilino]-7-oxopteridin-8-yl]phenyl]prop-2-enamide
CID 166625820
N-[[5-(3-phenylprop-2-ynoylamino)-2-propoxyphenyl]methyl]-4-pyrimidin-2-ylbenzamide
CID 117979460
Benzo[e]pyrimido[5,4-b][1,4]diazepin-6(11H)-one, 9
CID 57340658
N-(cyanomethyl)-4-(2-(4-(3-(diethylamino)propoxy)phenylamino)pyrimidin-4-yl)benzamide
CID 25063025
N-(4-((4-(dimethylamino)-6-methylpyrimidin-2-yl)amino)phenyl)-3-methoxybenzamide
CID 27478437
N-(2-aminophenyl)-4-((4-(4-(2-(dimethylamino)ethoxy)phenyl)pyrimidin-2-ylamino)methyl)benzamide
CID 44570974
N-(2-aminophenyl)-4-((4-(3-(2-(dimethylamino)ethoxy)phenyl)pyrimidin-2-ylamino)methyl)benzamide
CID 44570975
N-((cis)-4-(4-(dimethylamino)-6-methylpyrimidin-2-ylamino)cyclohexyl)-3-methoxybenzamide
CID 45485028
4-(6-(4-(Trifluoromethoxy)phenylamino)pyrimidin-4-yl)benzamide
CID 49781000
1-[4-[2-Methoxy-6-[[2-(4-methoxyphenyl)ethyl]amino]-4-pyrimidinyl]phenyl]ethanone
CID 53317912

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).