1-[2-[[2-(azepan-1-yl)-2-phenylethyl]amino]-4-methylpyrimidin-5-yl]ethanone

C21H28N4O — CID 135114479

IUPAC1-[2-[[2-(azepan-1-yl)-2-phenylethyl]amino]-4-methylpyrimidin-5-yl]ethanone
SMILESCC(=O)c1cnc(NCC(c2ccccc2)N2CCCCCC2)nc1C
InChIInChI=1S/C21H28N4O/c1-16-19(17(2)26)14-22-21(24-16)23-15-20(18-10-6-5-7-11-18)25-12-8-3-4-9-13-25/h5-7,10-11,14,20H,3-4,8-9,12-13,15H2,1-2H3,(H,22,23,24)
InChIKeyCUVNEKPJJMJLDS-UHFFFAOYSA-N
MW352.48 g/mol
LogP4.02
Rot. Bonds6

About 1-[2-[[2-(azepan-1-yl)-2-phenylethyl]amino]-4-methylpyrimidin-5-yl]ethanone

1-[2-[[2-(azepan-1-yl)-2-phenylethyl]amino]-4-methylpyrimidin-5-yl]ethanone (PubChem CID 135114479) has the molecular formula C21H28N4O and a molecular weight of 352.48 g/mol. Its IUPAC name is 1-[2-[[2-(azepan-1-yl)-2-phenylethyl]amino]-4-methylpyrimidin-5-yl]ethanone.

Molecular Properties

Compound Name1-[2-[[2-(azepan-1-yl)-2-phenylethyl]amino]-4-methylpyrimidin-5-yl]ethanone
PubChem CID135114479
Molecular FormulaC21H28N4O
Molecular Weight352.48 g/mol
Exact Mass352.23
IUPAC Name1-[2-[[2-(azepan-1-yl)-2-phenylethyl]amino]-4-methylpyrimidin-5-yl]ethanone
SMILESCC(=O)c1cnc(NCC(c2ccccc2)N2CCCCCC2)nc1C
InChIInChI=1S/C21H28N4O/c1-16-19(17(2)26)14-22-21(24-16)23-15-20(18-10-6-5-7-11-18)25-12-8-3-4-9-13-25/h5-7,10-11,14,20H,3-4,8-9,12-13,15H2,1-2H3,(H,22,23,24)
InChIKeyCUVNEKPJJMJLDS-UHFFFAOYSA-N
XLogP4.02
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[2-[[2-(azepan-1-yl)-2-phenylethyl]amino]-4-methylpyrimidin-5-yl]ethanone with MolForge

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Related Compounds

N-[2-(azepan-1-yl)-2-phenylethyl]-4-methyl-2-pyridin-3-ylpyrimidine-5-carboxamide
CID 131893516
N-[(2R)-2-(azepan-1-yl)-2-phenylethyl]-2-(ethylamino)pyrimidine-5-carboxamide
CID 97148333
2-methyl-6-oxo-N-(2-phenyl-2-piperidin-1-ylethyl)-1H-pyrimidine-5-carboxamide
CID 77093282
2-methyl-6-oxo-N-[(2S)-2-phenyl-2-piperidin-1-ylethyl]-1H-pyrimidine-5-carboxamide
CID 99946846
N-[2-(azepan-1-yl)-2-phenylethyl]-3-methylpyridine-4-carboxamide
CID 131940299
3-acetamido-N-(2-phenyl-2-piperidin-1-ylethyl)propanamide
CID 110355080
N-[2-(azepan-1-yl)-2-phenylethyl]-2-methyl-1H-pyrrole-3-carboxamide
CID 118786582
7-methyl-2-[(2-phenyl-2-pyrrolidin-1-ylethyl)amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 18147134
N-[(2R)-2-(4-methylphenyl)-2-piperidin-1-ylethyl]-2-phenylacetamide
CID 34952082
2-(2-methylphenyl)sulfanyl-N-[(2S)-2-phenyl-2-piperidin-1-ylethyl]acetamide
CID 125175442
N-(2-phenyl-2-pyrrolidin-1-ylethyl)pyridin-4-amine
CID 82538556
methyl 2-cyano-2-[3-[(2-phenyl-2-pyrrolidin-1-ylethyl)amino]quinoxalin-2-yl]acetate
CID 42883560

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[2-(azepan-1-yl)-2-phenylethyl]amino]-4-methylpyrimidin-5-yl]ethanone?
The IUPAC name of 1-[2-[[2-(azepan-1-yl)-2-phenylethyl]amino]-4-methylpyrimidin-5-yl]ethanone (CID 135114479) is 1-[2-[[2-(azepan-1-yl)-2-phenylethyl]amino]-4-methylpyrimidin-5-yl]ethanone.
What is the SMILES notation for 1-[2-[[2-(azepan-1-yl)-2-phenylethyl]amino]-4-methylpyrimidin-5-yl]ethanone?
The canonical SMILES for 1-[2-[[2-(azepan-1-yl)-2-phenylethyl]amino]-4-methylpyrimidin-5-yl]ethanone is CC(=O)c1cnc(NCC(c2ccccc2)N2CCCCCC2)nc1C.
What is the InChIKey of 1-[2-[[2-(azepan-1-yl)-2-phenylethyl]amino]-4-methylpyrimidin-5-yl]ethanone?
The InChIKey is CUVNEKPJJMJLDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O/c1-16-19(17(2)26)14-22-21(24-16)23-15-20(18-10-6-5-7-11-18)25-12-8-3-4-9-13-25/h5-7,10-11,14,20H,3-4,8-9,12-13,15H2,1-2H3,(H,22,23,24).
What are the key properties of 1-[2-[[2-(azepan-1-yl)-2-phenylethyl]amino]-4-methylpyrimidin-5-yl]ethanone?
1-[2-[[2-(azepan-1-yl)-2-phenylethyl]amino]-4-methylpyrimidin-5-yl]ethanone has a molecular weight of 352.48 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[2-(azepan-1-yl)-2-phenylethyl]amino]-4-methylpyrimidin-5-yl]ethanone is sourced from PubChem (CID 135114479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).