N-[(1S)-1-(oxiran-2-yl)-2-[4-[(6-phenylpyrimidin-4-yl)amino]phenyl]ethyl]acetamide

C22H22N4O2 — CID 87543590

IUPACN-[(1S)-1-(oxiran-2-yl)-2-[4-[(6-phenylpyrimidin-4-yl)amino]phenyl]ethyl]acetamide
SMILESCC(=O)N[C@@H](Cc1ccc(Nc2cc(-c3ccccc3)ncn2)cc1)C1CO1
InChIInChI=1S/C22H22N4O2/c1-15(27)25-20(21-13-28-21)11-16-7-9-18(10-8-16)26-22-12-19(23-14-24-22)17-5-3-2-4-6-17/h2-10,12,14,20-21H,11,13H2,1H3,(H,25,27)(H,23,24,26)/t20-,21?/m0/s1
InChIKeyPYBJBEPYOMDKDJ-BGERDNNASA-N
MW374.44 g/mol
LogP3.33
Rot. Bonds7

About N-[(1S)-1-(oxiran-2-yl)-2-[4-[(6-phenylpyrimidin-4-yl)amino]phenyl]ethyl]acetamide

N-[(1S)-1-(oxiran-2-yl)-2-[4-[(6-phenylpyrimidin-4-yl)amino]phenyl]ethyl]acetamide (PubChem CID 87543590) has the molecular formula C22H22N4O2 and a molecular weight of 374.44 g/mol. Its IUPAC name is N-[(1S)-1-(oxiran-2-yl)-2-[4-[(6-phenylpyrimidin-4-yl)amino]phenyl]ethyl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-(oxiran-2-yl)-2-[4-[(6-phenylpyrimidin-4-yl)amino]phenyl]ethyl]acetamide
PubChem CID87543590
Molecular FormulaC22H22N4O2
Molecular Weight374.44 g/mol
Exact Mass374.17
IUPAC NameN-[(1S)-1-(oxiran-2-yl)-2-[4-[(6-phenylpyrimidin-4-yl)amino]phenyl]ethyl]acetamide
SMILESCC(=O)N[C@@H](Cc1ccc(Nc2cc(-c3ccccc3)ncn2)cc1)C1CO1
InChIInChI=1S/C22H22N4O2/c1-15(27)25-20(21-13-28-21)11-16-7-9-18(10-8-16)26-22-12-19(23-14-24-22)17-5-3-2-4-6-17/h2-10,12,14,20-21H,11,13H2,1H3,(H,25,27)(H,23,24,26)/t20-,21?/m0/s1
InChIKeyPYBJBEPYOMDKDJ-BGERDNNASA-N
XLogP3.33
TPSA79.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

4-[(6-phenylpyrimidin-4-yl)amino]benzoic acid
CID 1408950
4-[(6-phenylpyrimidin-4-yl)amino]benzoic acid;hydrochloride
CID 16876551
2-bromo-N-[4-[(6-phenylpyrimidin-4-yl)amino]phenyl]propanamide
CID 108766928
N-[[4-[(6-phenylpyrimidin-4-yl)amino]phenyl]methyl]methanesulfonamide
CID 67251720
1-N-(6-methylpyrimidin-4-yl)-4-N-(6-phenylpyrimidin-4-yl)benzene-1,4-diamine
CID 108773977
1-[3-(6-anilinopyrimidin-4-yl)phenyl]ethanone
CID 117088334
N-[4-(morpholin-4-ylmethyl)phenyl]-6-phenylpyrimidin-4-amine
CID 108773217
N-(4-bromophenyl)-6-phenylpyrimidin-4-amine
CID 16876814
2,2-dimethyl-3-[4-[[6-(2-phenylphenyl)pyrimidin-4-yl]amino]phenyl]propanamide
CID 68915522
N-[4-[[6-(2-phenylethylamino)pyrimidin-4-yl]amino]phenyl]acetamide
CID 112861123
3-phenyl-2-[[6-[4-(4-phenylphenyl)phenyl]pyrimidin-4-yl]amino]propanoic acid
CID 58629329
N-(4-phenoxyphenyl)-6-phenylpyrimidin-4-amine
CID 117089637

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(oxiran-2-yl)-2-[4-[(6-phenylpyrimidin-4-yl)amino]phenyl]ethyl]acetamide?
The IUPAC name of N-[(1S)-1-(oxiran-2-yl)-2-[4-[(6-phenylpyrimidin-4-yl)amino]phenyl]ethyl]acetamide (CID 87543590) is N-[(1S)-1-(oxiran-2-yl)-2-[4-[(6-phenylpyrimidin-4-yl)amino]phenyl]ethyl]acetamide.
What is the SMILES notation for N-[(1S)-1-(oxiran-2-yl)-2-[4-[(6-phenylpyrimidin-4-yl)amino]phenyl]ethyl]acetamide?
The canonical SMILES for N-[(1S)-1-(oxiran-2-yl)-2-[4-[(6-phenylpyrimidin-4-yl)amino]phenyl]ethyl]acetamide is CC(=O)N[C@@H](Cc1ccc(Nc2cc(-c3ccccc3)ncn2)cc1)C1CO1.
What is the InChIKey of N-[(1S)-1-(oxiran-2-yl)-2-[4-[(6-phenylpyrimidin-4-yl)amino]phenyl]ethyl]acetamide?
The InChIKey is PYBJBEPYOMDKDJ-BGERDNNASA-N. The full InChI is InChI=1S/C22H22N4O2/c1-15(27)25-20(21-13-28-21)11-16-7-9-18(10-8-16)26-22-12-19(23-14-24-22)17-5-3-2-4-6-17/h2-10,12,14,20-21H,11,13H2,1H3,(H,25,27)(H,23,24,26)/t20-,21?/m0/s1.
What are the key properties of N-[(1S)-1-(oxiran-2-yl)-2-[4-[(6-phenylpyrimidin-4-yl)amino]phenyl]ethyl]acetamide?
N-[(1S)-1-(oxiran-2-yl)-2-[4-[(6-phenylpyrimidin-4-yl)amino]phenyl]ethyl]acetamide has a molecular weight of 374.44 g/mol, XLogP of 3.33, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(oxiran-2-yl)-2-[4-[(6-phenylpyrimidin-4-yl)amino]phenyl]ethyl]acetamide is sourced from PubChem (CID 87543590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).