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

C20H21N5O — CID 112871603

IUPACN-[3-[[6-(benzylamino)-2-methylpyrimidin-4-yl]amino]phenyl]acetamide
SMILESCC(=O)Nc1cccc(Nc2cc(NCc3ccccc3)nc(C)n2)c1
InChIInChI=1S/C20H21N5O/c1-14-22-19(21-13-16-7-4-3-5-8-16)12-20(23-14)25-18-10-6-9-17(11-18)24-15(2)26/h3-12H,13H2,1-2H3,(H,24,26)(H2,21,22,23,25)
InChIKeySIDYONGQLLSABS-UHFFFAOYSA-N
MW347.42 g/mol
LogP4.10
Rot. Bonds6

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

N-[3-[[6-(benzylamino)-2-methylpyrimidin-4-yl]amino]phenyl]acetamide (PubChem CID 112871603) has the molecular formula C20H21N5O and a molecular weight of 347.42 g/mol. Its IUPAC name is N-[3-[[6-(benzylamino)-2-methylpyrimidin-4-yl]amino]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[[6-(benzylamino)-2-methylpyrimidin-4-yl]amino]phenyl]acetamide
PubChem CID112871603
Molecular FormulaC20H21N5O
Molecular Weight347.42 g/mol
Exact Mass347.17
IUPAC NameN-[3-[[6-(benzylamino)-2-methylpyrimidin-4-yl]amino]phenyl]acetamide
SMILESCC(=O)Nc1cccc(Nc2cc(NCc3ccccc3)nc(C)n2)c1
InChIInChI=1S/C20H21N5O/c1-14-22-19(21-13-16-7-4-3-5-8-16)12-20(23-14)25-18-10-6-9-17(11-18)24-15(2)26/h3-12H,13H2,1-2H3,(H,24,26)(H2,21,22,23,25)
InChIKeySIDYONGQLLSABS-UHFFFAOYSA-N
XLogP4.10
TPSA78.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[6-(benzylamino)-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113193381
N-[3-[[2-(benzylamino)-6-methylpyrimidin-4-yl]amino]phenyl]acetamide
CID 112915733
N-[4-[[2-methyl-6-[(3-methylphenyl)methylamino]pyrimidin-4-yl]amino]phenyl]acetamide
CID 112871878
3-[[6-(benzylamino)-2-methylpyrimidin-4-yl]amino]benzonitrile
CID 112871646
N-[3-[[6-(2,6-dimethylanilino)-2-methylpyrimidin-4-yl]amino]phenyl]acetamide
CID 112877486
2-methyl-6-N-[(4-methylphenyl)methyl]-4-N-phenylpyrimidine-4,6-diamine
CID 112871962
3-[[6-[(4-chlorophenyl)methylamino]-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113193390
N-[3-[[6-(pyridin-4-ylmethylamino)pyrimidin-4-yl]amino]phenyl]acetamide
CID 112860975
6-N-benzyl-4-N-(4-fluorophenyl)-2-methylpyrimidine-4,6-diamine
CID 112871574
N-[3-[[6-(2-methoxyanilino)-2-methylpyrimidin-4-yl]amino]phenyl]acetamide
CID 112878289
N-(3-acetamidophenyl)-3-[(2-methyl-6-phenylpyrimidin-4-yl)amino]benzamide
CID 108808442
N-[4-[[2-methyl-6-(3-methylanilino)pyrimidin-4-yl]amino]phenyl]acetamide
CID 112877053

Frequently Asked Questions

What is the IUPAC name of N-[3-[[6-(benzylamino)-2-methylpyrimidin-4-yl]amino]phenyl]acetamide?
The IUPAC name of N-[3-[[6-(benzylamino)-2-methylpyrimidin-4-yl]amino]phenyl]acetamide (CID 112871603) is N-[3-[[6-(benzylamino)-2-methylpyrimidin-4-yl]amino]phenyl]acetamide.
What is the SMILES notation for N-[3-[[6-(benzylamino)-2-methylpyrimidin-4-yl]amino]phenyl]acetamide?
The canonical SMILES for N-[3-[[6-(benzylamino)-2-methylpyrimidin-4-yl]amino]phenyl]acetamide is CC(=O)Nc1cccc(Nc2cc(NCc3ccccc3)nc(C)n2)c1.
What is the InChIKey of N-[3-[[6-(benzylamino)-2-methylpyrimidin-4-yl]amino]phenyl]acetamide?
The InChIKey is SIDYONGQLLSABS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O/c1-14-22-19(21-13-16-7-4-3-5-8-16)12-20(23-14)25-18-10-6-9-17(11-18)24-15(2)26/h3-12H,13H2,1-2H3,(H,24,26)(H2,21,22,23,25).
What are the key properties of N-[3-[[6-(benzylamino)-2-methylpyrimidin-4-yl]amino]phenyl]acetamide?
N-[3-[[6-(benzylamino)-2-methylpyrimidin-4-yl]amino]phenyl]acetamide has a molecular weight of 347.42 g/mol, XLogP of 4.10, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[6-(benzylamino)-2-methylpyrimidin-4-yl]amino]phenyl]acetamide is sourced from PubChem (CID 112871603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).