1-[4-[5-amino-6-[benzyl(methyl)amino]-2-methylpyrimidin-4-yl]oxyphenyl]ethanone

C21H22N4O2 — CID 91634378

IUPAC1-[4-[5-amino-6-[benzyl(methyl)amino]-2-methylpyrimidin-4-yl]oxyphenyl]ethanone
SMILESCC(=O)c1ccc(Oc2nc(C)nc(N(C)Cc3ccccc3)c2N)cc1
InChIInChI=1S/C21H22N4O2/c1-14(26)17-9-11-18(12-10-17)27-21-19(22)20(23-15(2)24-21)25(3)13-16-7-5-4-6-8-16/h4-12H,13,22H2,1-3H3
InChIKeyICNPBGSUBKCUJK-UHFFFAOYSA-N
MW362.43 g/mol
LogP4.00
Rot. Bonds6

About 1-[4-[5-amino-6-[benzyl(methyl)amino]-2-methylpyrimidin-4-yl]oxyphenyl]ethanone

1-[4-[5-amino-6-[benzyl(methyl)amino]-2-methylpyrimidin-4-yl]oxyphenyl]ethanone (PubChem CID 91634378) has the molecular formula C21H22N4O2 and a molecular weight of 362.43 g/mol. Its IUPAC name is 1-[4-[5-amino-6-[benzyl(methyl)amino]-2-methylpyrimidin-4-yl]oxyphenyl]ethanone.

Molecular Properties

Compound Name1-[4-[5-amino-6-[benzyl(methyl)amino]-2-methylpyrimidin-4-yl]oxyphenyl]ethanone
PubChem CID91634378
Molecular FormulaC21H22N4O2
Molecular Weight362.43 g/mol
Exact Mass362.17
IUPAC Name1-[4-[5-amino-6-[benzyl(methyl)amino]-2-methylpyrimidin-4-yl]oxyphenyl]ethanone
SMILESCC(=O)c1ccc(Oc2nc(C)nc(N(C)Cc3ccccc3)c2N)cc1
InChIInChI=1S/C21H22N4O2/c1-14(26)17-9-11-18(12-10-17)27-21-19(22)20(23-15(2)24-21)25(3)13-16-7-5-4-6-8-16/h4-12H,13,22H2,1-3H3
InChIKeyICNPBGSUBKCUJK-UHFFFAOYSA-N
XLogP4.00
TPSA81.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-N-benzyl-6-(2-methoxy-4-methylphenoxy)-4-N,2-dimethylpyrimidine-4,5-diamine
CID 83284553
4-N-benzyl-6-(4-ethylphenoxy)-4-N-methylpyrimidine-4,5-diamine
CID 22539683
4-N-[(4-methoxyphenyl)methyl]-4-N,2,5-trimethylpyrimidine-4,6-diamine
CID 80794484
1-[4-(4-acetylphenoxy)phenyl]-2-phenylethanone
CID 102402149
5-amino-6-[benzyl(methyl)amino]pyridine-2-carboxamide
CID 114405125
1-[4-[3-(dibenzylamino)-2-hydroxypropoxy]phenyl]ethanone
CID 55361614
2-N-benzyl-2-N,6-dimethylpyridine-2,3-diamine
CID 79020868
N'-[5-amino-6-[benzyl(methyl)amino]pyrimidin-4-yl]-2-phenoxyacetohydrazide
CID 22539636
1-[4-[2-(benzylamino)-6-methylpyrimidin-4-yl]oxyphenyl]ethanone
CID 721063
6-[benzyl(methyl)amino]-2-methylpyrimidine-4-carboxylic acid
CID 82299929
1-[3-[benzyl(methyl)amino]-4-chlorophenyl]ethanone
CID 82535424
N-benzyl-N-methyl-4-(4-methylphenoxy)-2-phenylpyrimidine-5-carboxamide
CID 42670112

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-amino-6-[benzyl(methyl)amino]-2-methylpyrimidin-4-yl]oxyphenyl]ethanone?
The IUPAC name of 1-[4-[5-amino-6-[benzyl(methyl)amino]-2-methylpyrimidin-4-yl]oxyphenyl]ethanone (CID 91634378) is 1-[4-[5-amino-6-[benzyl(methyl)amino]-2-methylpyrimidin-4-yl]oxyphenyl]ethanone.
What is the SMILES notation for 1-[4-[5-amino-6-[benzyl(methyl)amino]-2-methylpyrimidin-4-yl]oxyphenyl]ethanone?
The canonical SMILES for 1-[4-[5-amino-6-[benzyl(methyl)amino]-2-methylpyrimidin-4-yl]oxyphenyl]ethanone is CC(=O)c1ccc(Oc2nc(C)nc(N(C)Cc3ccccc3)c2N)cc1.
What is the InChIKey of 1-[4-[5-amino-6-[benzyl(methyl)amino]-2-methylpyrimidin-4-yl]oxyphenyl]ethanone?
The InChIKey is ICNPBGSUBKCUJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2/c1-14(26)17-9-11-18(12-10-17)27-21-19(22)20(23-15(2)24-21)25(3)13-16-7-5-4-6-8-16/h4-12H,13,22H2,1-3H3.
What are the key properties of 1-[4-[5-amino-6-[benzyl(methyl)amino]-2-methylpyrimidin-4-yl]oxyphenyl]ethanone?
1-[4-[5-amino-6-[benzyl(methyl)amino]-2-methylpyrimidin-4-yl]oxyphenyl]ethanone has a molecular weight of 362.43 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-amino-6-[benzyl(methyl)amino]-2-methylpyrimidin-4-yl]oxyphenyl]ethanone is sourced from PubChem (CID 91634378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).