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

C21H22N6O2 — CID 1118298

IUPACN-[4-[[2-(4-acetamidoanilino)-6-methylpyrimidin-4-yl]amino]phenyl]acetamide
SMILESCC(=O)Nc1ccc(Nc2cc(C)nc(Nc3ccc(NC(C)=O)cc3)n2)cc1
InChIInChI=1S/C21H22N6O2/c1-13-12-20(25-18-8-4-16(5-9-18)23-14(2)28)27-21(22-13)26-19-10-6-17(7-11-19)24-15(3)29/h4-12H,1-3H3,(H,23,28)(H,24,29)(H2,22,25,26,27)
InChIKeyGPSZMONQDUZARZ-UHFFFAOYSA-N
MW390.45 g/mol
LogP4.19
Rot. Bonds6

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

N-[4-[[2-(4-acetamidoanilino)-6-methylpyrimidin-4-yl]amino]phenyl]acetamide (PubChem CID 1118298) has the molecular formula C21H22N6O2 and a molecular weight of 390.45 g/mol. Its IUPAC name is N-[4-[[2-(4-acetamidoanilino)-6-methylpyrimidin-4-yl]amino]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[[2-(4-acetamidoanilino)-6-methylpyrimidin-4-yl]amino]phenyl]acetamide
PubChem CID1118298
Molecular FormulaC21H22N6O2
Molecular Weight390.45 g/mol
Exact Mass390.18
IUPAC NameN-[4-[[2-(4-acetamidoanilino)-6-methylpyrimidin-4-yl]amino]phenyl]acetamide
SMILESCC(=O)Nc1ccc(Nc2cc(C)nc(Nc3ccc(NC(C)=O)cc3)n2)cc1
InChIInChI=1S/C21H22N6O2/c1-13-12-20(25-18-8-4-16(5-9-18)23-14(2)28)27-21(22-13)26-19-10-6-17(7-11-19)24-15(3)29/h4-12H,1-3H3,(H,23,28)(H,24,29)(H2,22,25,26,27)
InChIKeyGPSZMONQDUZARZ-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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Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-(4-acetamidoanilino)-6-methylpyrimidin-4-yl]amino]phenyl]acetamide?
The IUPAC name of N-[4-[[2-(4-acetamidoanilino)-6-methylpyrimidin-4-yl]amino]phenyl]acetamide (CID 1118298) is N-[4-[[2-(4-acetamidoanilino)-6-methylpyrimidin-4-yl]amino]phenyl]acetamide.
What is the SMILES notation for N-[4-[[2-(4-acetamidoanilino)-6-methylpyrimidin-4-yl]amino]phenyl]acetamide?
The canonical SMILES for N-[4-[[2-(4-acetamidoanilino)-6-methylpyrimidin-4-yl]amino]phenyl]acetamide is CC(=O)Nc1ccc(Nc2cc(C)nc(Nc3ccc(NC(C)=O)cc3)n2)cc1.
What is the InChIKey of N-[4-[[2-(4-acetamidoanilino)-6-methylpyrimidin-4-yl]amino]phenyl]acetamide?
The InChIKey is GPSZMONQDUZARZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O2/c1-13-12-20(25-18-8-4-16(5-9-18)23-14(2)28)27-21(22-13)26-19-10-6-17(7-11-19)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-[4-[[2-(4-acetamidoanilino)-6-methylpyrimidin-4-yl]amino]phenyl]acetamide?
N-[4-[[2-(4-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-[4-[[2-(4-acetamidoanilino)-6-methylpyrimidin-4-yl]amino]phenyl]acetamide is sourced from PubChem (CID 1118298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).