1-(2-tert-butyl-5,6-dihydro-4H-pyrimidin-1-yl)-2-phenylethanone

C16H22N2O — CID 20628468

IUPAC1-(2-tert-butyl-5,6-dihydro-4H-pyrimidin-1-yl)-2-phenylethanone
SMILESCC(C)(C)C1=NCCCN1C(=O)Cc1ccccc1
InChIInChI=1S/C16H22N2O/c1-16(2,3)15-17-10-7-11-18(15)14(19)12-13-8-5-4-6-9-13/h4-6,8-9H,7,10-12H2,1-3H3
InChIKeyUJMCRRHOECNEAH-UHFFFAOYSA-N
MW258.37 g/mol
LogP2.91
Rot. Bonds2

About 1-(2-tert-butyl-5,6-dihydro-4H-pyrimidin-1-yl)-2-phenylethanone

1-(2-tert-butyl-5,6-dihydro-4H-pyrimidin-1-yl)-2-phenylethanone (PubChem CID 20628468) has the molecular formula C16H22N2O and a molecular weight of 258.37 g/mol. Its IUPAC name is 1-(2-tert-butyl-5,6-dihydro-4H-pyrimidin-1-yl)-2-phenylethanone.

Molecular Properties

Compound Name1-(2-tert-butyl-5,6-dihydro-4H-pyrimidin-1-yl)-2-phenylethanone
PubChem CID20628468
Molecular FormulaC16H22N2O
Molecular Weight258.37 g/mol
Exact Mass258.17
IUPAC Name1-(2-tert-butyl-5,6-dihydro-4H-pyrimidin-1-yl)-2-phenylethanone
SMILESCC(C)(C)C1=NCCCN1C(=O)Cc1ccccc1
InChIInChI=1S/C16H22N2O/c1-16(2,3)15-17-10-7-11-18(15)14(19)12-13-8-5-4-6-9-13/h4-6,8-9H,7,10-12H2,1-3H3
InChIKeyUJMCRRHOECNEAH-UHFFFAOYSA-N
XLogP2.91
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.37
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-phenylacetyl)pyrrolidin-2-one
CID 13011419
1-(2-benzyl-4,5-dihydroimidazol-1-yl)-2-phenylethanone
CID 3423222
1-(azetidin-1-yl)-2-phenylethanone
CID 18670940
1-[4-(4-tert-butylbenzoyl)-1,4-diazepan-1-yl]-2-phenylethanone
CID 108545580
1-(4-acetyl-1,4-diazepan-1-yl)-2-phenylethanone
CID 44603156
1-[4-[2-(2-fluorophenyl)acetyl]-1,4-diazepan-1-yl]-2-phenylethanone
CID 110798668
1-(2-benzylsulfanyl-4,5-dihydroimidazol-1-yl)-2-(4-fluorophenyl)ethanone
CID 3669097
2-[4-(benzylamino)phenyl]-1-pyrrolidin-1-ylethanone
CID 42852689
1-(2-benzylsulfanyl-4,5-dihydroimidazol-1-yl)-2-(4-ethoxyphenyl)ethanone
CID 4055617
2-methyl-2-[4-(2-phenylacetyl)piperazin-1-yl]propanethioamide
CID 63343992
1-[(3S)-3-methylpiperidin-1-yl]-2-phenylethanone
CID 668860
1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-2-phenylethanone
CID 110364750

Frequently Asked Questions

What is the IUPAC name of 1-(2-tert-butyl-5,6-dihydro-4H-pyrimidin-1-yl)-2-phenylethanone?
The IUPAC name of 1-(2-tert-butyl-5,6-dihydro-4H-pyrimidin-1-yl)-2-phenylethanone (CID 20628468) is 1-(2-tert-butyl-5,6-dihydro-4H-pyrimidin-1-yl)-2-phenylethanone.
What is the SMILES notation for 1-(2-tert-butyl-5,6-dihydro-4H-pyrimidin-1-yl)-2-phenylethanone?
The canonical SMILES for 1-(2-tert-butyl-5,6-dihydro-4H-pyrimidin-1-yl)-2-phenylethanone is CC(C)(C)C1=NCCCN1C(=O)Cc1ccccc1.
What is the InChIKey of 1-(2-tert-butyl-5,6-dihydro-4H-pyrimidin-1-yl)-2-phenylethanone?
The InChIKey is UJMCRRHOECNEAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O/c1-16(2,3)15-17-10-7-11-18(15)14(19)12-13-8-5-4-6-9-13/h4-6,8-9H,7,10-12H2,1-3H3.
What are the key properties of 1-(2-tert-butyl-5,6-dihydro-4H-pyrimidin-1-yl)-2-phenylethanone?
1-(2-tert-butyl-5,6-dihydro-4H-pyrimidin-1-yl)-2-phenylethanone has a molecular weight of 258.37 g/mol, XLogP of 2.91, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-tert-butyl-5,6-dihydro-4H-pyrimidin-1-yl)-2-phenylethanone is sourced from PubChem (CID 20628468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).