N-[2,4-bis(4-ethoxyanilino)-6-methylpyrimidin-5-yl]-3-fluorobenzamide

C28H28FN5O3 — CID 15990250

IUPACN-[2,4-bis(4-ethoxyanilino)-6-methylpyrimidin-5-yl]-3-fluorobenzamide
SMILESCCOc1ccc(Nc2nc(C)c(NC(=O)c3cccc(F)c3)c(Nc3ccc(OCC)cc3)n2)cc1
InChIInChI=1S/C28H28FN5O3/c1-4-36-23-13-9-21(10-14-23)31-26-25(33-27(35)19-7-6-8-20(29)17-19)18(3)30-28(34-26)32-22-11-15-24(16-12-22)37-5-2/h6-17H,4-5H2,1-3H3,(H,33,35)(H2,30,31,32,34)
InChIKeyUQBZRGWUDBWRMU-UHFFFAOYSA-N
MW501.56 g/mol
LogP6.46
Rot. Bonds10

About N-[2,4-bis(4-ethoxyanilino)-6-methylpyrimidin-5-yl]-3-fluorobenzamide

N-[2,4-bis(4-ethoxyanilino)-6-methylpyrimidin-5-yl]-3-fluorobenzamide (PubChem CID 15990250) has the molecular formula C28H28FN5O3 and a molecular weight of 501.56 g/mol. Its IUPAC name is N-[2,4-bis(4-ethoxyanilino)-6-methylpyrimidin-5-yl]-3-fluorobenzamide.

Molecular Properties

Compound NameN-[2,4-bis(4-ethoxyanilino)-6-methylpyrimidin-5-yl]-3-fluorobenzamide
PubChem CID15990250
Molecular FormulaC28H28FN5O3
Molecular Weight501.56 g/mol
Exact Mass501.22
IUPAC NameN-[2,4-bis(4-ethoxyanilino)-6-methylpyrimidin-5-yl]-3-fluorobenzamide
SMILESCCOc1ccc(Nc2nc(C)c(NC(=O)c3cccc(F)c3)c(Nc3ccc(OCC)cc3)n2)cc1
InChIInChI=1S/C28H28FN5O3/c1-4-36-23-13-9-21(10-14-23)31-26-25(33-27(35)19-7-6-8-20(29)17-19)18(3)30-28(34-26)32-22-11-15-24(16-12-22)37-5-2/h6-17H,4-5H2,1-3H3,(H,33,35)(H2,30,31,32,34)
InChIKeyUQBZRGWUDBWRMU-UHFFFAOYSA-N
XLogP6.46
TPSA97.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.56
LogP ≤ 56.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

Gnf-2
CID 5311510
(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
2,4-Bisanilinopyrimidine, 42
CID 44224097
Benzo[e]pyrimido[5,4-b][1,4]diazepin-6(11H)-one, 9
CID 57340658
N-(4-((4-(dimethylamino)-6-methylpyrimidin-2-yl)amino)phenyl)-3-methoxybenzamide
CID 27478437
N-(2-morpholinoethyl)-3-(6-(4-(trifluoromethoxy)phenylamino)pyrimidin-4-yl)benzamide
CID 44194683
1-(6-(4-(2-(Diethylamino)ethoxy)phenylamino)pyrimidin-4-yl)-1-methyl-3-(2-methyl-5-(3-(trifluoromethyl)benzamido)phenyl)urea
CID 44412571
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
N-[3-[2-(4-methoxyanilino)-7-oxo-6-phenylpteridin-8-yl]phenyl]prop-2-enamide
CID 166625821

Frequently Asked Questions

What is the IUPAC name of N-[2,4-bis(4-ethoxyanilino)-6-methylpyrimidin-5-yl]-3-fluorobenzamide?
The IUPAC name of N-[2,4-bis(4-ethoxyanilino)-6-methylpyrimidin-5-yl]-3-fluorobenzamide (CID 15990250) is N-[2,4-bis(4-ethoxyanilino)-6-methylpyrimidin-5-yl]-3-fluorobenzamide.
What is the SMILES notation for N-[2,4-bis(4-ethoxyanilino)-6-methylpyrimidin-5-yl]-3-fluorobenzamide?
The canonical SMILES for N-[2,4-bis(4-ethoxyanilino)-6-methylpyrimidin-5-yl]-3-fluorobenzamide is CCOc1ccc(Nc2nc(C)c(NC(=O)c3cccc(F)c3)c(Nc3ccc(OCC)cc3)n2)cc1.
What is the InChIKey of N-[2,4-bis(4-ethoxyanilino)-6-methylpyrimidin-5-yl]-3-fluorobenzamide?
The InChIKey is UQBZRGWUDBWRMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN5O3/c1-4-36-23-13-9-21(10-14-23)31-26-25(33-27(35)19-7-6-8-20(29)17-19)18(3)30-28(34-26)32-22-11-15-24(16-12-22)37-5-2/h6-17H,4-5H2,1-3H3,(H,33,35)(H2,30,31,32,34).
What are the key properties of N-[2,4-bis(4-ethoxyanilino)-6-methylpyrimidin-5-yl]-3-fluorobenzamide?
N-[2,4-bis(4-ethoxyanilino)-6-methylpyrimidin-5-yl]-3-fluorobenzamide has a molecular weight of 501.56 g/mol, XLogP of 6.46, 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]-3-fluorobenzamide is sourced from PubChem (CID 15990250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).