N-[3-[[2-(3-acetamidoanilino)-6-methylpyrimidin-4-yl]amino]phenyl]acetamide

C21H22N6O2 — CID 112931499

IUPACN-[3-[[2-(3-acetamidoanilino)-6-methylpyrimidin-4-yl]amino]phenyl]acetamide
SMILESCC(=O)Nc1cccc(Nc2cc(C)nc(Nc3cccc(NC(C)=O)c3)n2)c1
InChIInChI=1S/C21H22N6O2/c1-13-10-20(25-18-8-4-6-16(11-18)23-14(2)28)27-21(22-13)26-19-9-5-7-17(12-19)24-15(3)29/h4-12H,1-3H3,(H,23,28)(H,24,29)(H2,22,25,26,27)
InChIKeyPEXFJPOPSCMCJC-UHFFFAOYSA-N
MW390.45 g/mol
LogP4.19
Rot. Bonds6

About N-[3-[[2-(3-acetamidoanilino)-6-methylpyrimidin-4-yl]amino]phenyl]acetamide

N-[3-[[2-(3-acetamidoanilino)-6-methylpyrimidin-4-yl]amino]phenyl]acetamide (PubChem CID 112931499) has the molecular formula C21H22N6O2 and a molecular weight of 390.45 g/mol. Its IUPAC name is N-[3-[[2-(3-acetamidoanilino)-6-methylpyrimidin-4-yl]amino]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[[2-(3-acetamidoanilino)-6-methylpyrimidin-4-yl]amino]phenyl]acetamide
PubChem CID112931499
Molecular FormulaC21H22N6O2
Molecular Weight390.45 g/mol
Exact Mass390.18
IUPAC NameN-[3-[[2-(3-acetamidoanilino)-6-methylpyrimidin-4-yl]amino]phenyl]acetamide
SMILESCC(=O)Nc1cccc(Nc2cc(C)nc(Nc3cccc(NC(C)=O)c3)n2)c1
InChIInChI=1S/C21H22N6O2/c1-13-10-20(25-18-8-4-6-16(11-18)23-14(2)28)27-21(22-13)26-19-9-5-7-17(12-19)24-15(3)29/h4-12H,1-3H3,(H,23,28)(H,24,29)(H2,22,25,26,27)
InChIKeyPEXFJPOPSCMCJC-UHFFFAOYSA-N
XLogP4.19
TPSA108.04 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.45
LogP ≤ 54.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-[[2-(3-acetamidoanilino)-6-methylpyrimidin-4-yl]amino]phenyl]acetamide
CID 112931519
N-[3-[[4-(3-chloroanilino)-6-methylpyrimidin-2-yl]amino]phenyl]acetamide
CID 112929714
N-[3-[[4-(4-chloroanilino)-6-methylpyrimidin-2-yl]amino]phenyl]acetamide
CID 112929812
N-[3-[[6-methyl-2-(2,4,6-trimethylanilino)pyrimidin-4-yl]amino]phenyl]acetamide
CID 112929109
N-[3-[[2-(3,4-dimethoxyanilino)-6-methylpyrimidin-4-yl]amino]phenyl]acetamide
CID 112931253
N-[3-[[2-(benzylamino)-6-methylpyrimidin-4-yl]amino]phenyl]acetamide
CID 112915733
N-[3-[[2-(5-chloro-2-methylanilino)-6-methylpyrimidin-4-yl]amino]phenyl]acetamide
CID 112929995
N-[3-[[2-(cyclopentylamino)-6-methylpyrimidin-4-yl]amino]phenyl]acetamide
CID 112909921
N-[3-[[2-(2,4-dimethoxyanilino)-6-methylpyrimidin-4-yl]amino]phenyl]acetamide
CID 112931208
1-[3-[[2-(3-bromoanilino)-6-methylpyrimidin-4-yl]amino]phenyl]ethanone
CID 112931375
1-[3-[[2-(3,5-dimethylanilino)-6-methylpyrimidin-4-yl]amino]phenyl]ethanone
CID 112928333
N-[3-[[4-[(4-fluorophenyl)methylamino]-6-methylpyrimidin-2-yl]amino]phenyl]acetamide
CID 112917572

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-(3-acetamidoanilino)-6-methylpyrimidin-4-yl]amino]phenyl]acetamide?
The IUPAC name of N-[3-[[2-(3-acetamidoanilino)-6-methylpyrimidin-4-yl]amino]phenyl]acetamide (CID 112931499) is N-[3-[[2-(3-acetamidoanilino)-6-methylpyrimidin-4-yl]amino]phenyl]acetamide.
What is the SMILES notation for N-[3-[[2-(3-acetamidoanilino)-6-methylpyrimidin-4-yl]amino]phenyl]acetamide?
The canonical SMILES for N-[3-[[2-(3-acetamidoanilino)-6-methylpyrimidin-4-yl]amino]phenyl]acetamide is CC(=O)Nc1cccc(Nc2cc(C)nc(Nc3cccc(NC(C)=O)c3)n2)c1.
What is the InChIKey of N-[3-[[2-(3-acetamidoanilino)-6-methylpyrimidin-4-yl]amino]phenyl]acetamide?
The InChIKey is PEXFJPOPSCMCJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O2/c1-13-10-20(25-18-8-4-6-16(11-18)23-14(2)28)27-21(22-13)26-19-9-5-7-17(12-19)24-15(3)29/h4-12H,1-3H3,(H,23,28)(H,24,29)(H2,22,25,26,27).
What are the key properties of N-[3-[[2-(3-acetamidoanilino)-6-methylpyrimidin-4-yl]amino]phenyl]acetamide?
N-[3-[[2-(3-acetamidoanilino)-6-methylpyrimidin-4-yl]amino]phenyl]acetamide has a molecular weight of 390.45 g/mol, XLogP of 4.19, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-(3-acetamidoanilino)-6-methylpyrimidin-4-yl]amino]phenyl]acetamide is sourced from PubChem (CID 112931499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).