pentyl 2-(4-methyl-6-oxo-2-phenyl-1H-pyrimidin-5-yl)acetate

C18H22N2O3 — CID 135449607

IUPACpentyl 2-(4-methyl-6-oxo-2-phenyl-1H-pyrimidin-5-yl)acetate
SMILESCCCCCOC(=O)Cc1c(C)nc(-c2ccccc2)[nH]c1=O
InChIInChI=1S/C18H22N2O3/c1-3-4-8-11-23-16(21)12-15-13(2)19-17(20-18(15)22)14-9-6-5-7-10-14/h5-7,9-10H,3-4,8,11-12H2,1-2H3,(H,19,20,22)
InChIKeyGYUNXTJJRPXIGI-UHFFFAOYSA-N
MW314.38 g/mol
LogP3.02
Rot. Bonds7

About pentyl 2-(4-methyl-6-oxo-2-phenyl-1H-pyrimidin-5-yl)acetate

pentyl 2-(4-methyl-6-oxo-2-phenyl-1H-pyrimidin-5-yl)acetate (PubChem CID 135449607) has the molecular formula C18H22N2O3 and a molecular weight of 314.38 g/mol. Its IUPAC name is pentyl 2-(4-methyl-6-oxo-2-phenyl-1H-pyrimidin-5-yl)acetate.

Molecular Properties

Compound Namepentyl 2-(4-methyl-6-oxo-2-phenyl-1H-pyrimidin-5-yl)acetate
PubChem CID135449607
Molecular FormulaC18H22N2O3
Molecular Weight314.38 g/mol
Exact Mass314.16
IUPAC Namepentyl 2-(4-methyl-6-oxo-2-phenyl-1H-pyrimidin-5-yl)acetate
SMILESCCCCCOC(=O)Cc1c(C)nc(-c2ccccc2)[nH]c1=O
InChIInChI=1S/C18H22N2O3/c1-3-4-8-11-23-16(21)12-15-13(2)19-17(20-18(15)22)14-9-6-5-7-10-14/h5-7,9-10H,3-4,8,11-12H2,1-2H3,(H,19,20,22)
InChIKeyGYUNXTJJRPXIGI-UHFFFAOYSA-N
XLogP3.02
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Ethyl (5-methyl-7-oxo-3-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl)acetate
CID 655077
Ethyl (2,5-dimethyl-7-oxo-3-phenyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl)acetate
CID 753217
Sdccgsbi-0658292.P001
CID 9550212
6-Methyl-5-(2-methylprop-2-en-1-yl)-2-phenylpyrimidin-4-ol
CID 135449249
Ethyl (4-hydroxy-6-methyl-2-phenylpyrimidin-5-yl)acetate
CID 135449514
Ethyl [5-methyl-2-(4-methylphenyl)-7-oxo-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]acetate
CID 753216
Hexyl (4-hydroxy-6-methyl-2-phenylpyrimidin-5-yl)acetate
CID 135468759
2-(4-ethylphenyl)-5-(2-hydroxyethyl)-6-methyl-4(3H)-pyrimidinone
CID 135472861
5-Allyl-6-methyl-2-phenylpyrimidin-4-ol
CID 135411368
ethyl 2-[6-oxo-2-phenyl-4-(trifluoromethyl)-1H-pyrimidin-5-yl]acetate
CID 136328934
methyl 2-(2,5-dimethyl-7-oxo-3-phenyl-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetate
CID 4737223
(4-Hydroxy-6-methyl-2-phenyl-pyrimidin-5-yl)-acetic acid
CID 135436001

Frequently Asked Questions

What is the IUPAC name of pentyl 2-(4-methyl-6-oxo-2-phenyl-1H-pyrimidin-5-yl)acetate?
The IUPAC name of pentyl 2-(4-methyl-6-oxo-2-phenyl-1H-pyrimidin-5-yl)acetate (CID 135449607) is pentyl 2-(4-methyl-6-oxo-2-phenyl-1H-pyrimidin-5-yl)acetate.
What is the SMILES notation for pentyl 2-(4-methyl-6-oxo-2-phenyl-1H-pyrimidin-5-yl)acetate?
The canonical SMILES for pentyl 2-(4-methyl-6-oxo-2-phenyl-1H-pyrimidin-5-yl)acetate is CCCCCOC(=O)Cc1c(C)nc(-c2ccccc2)[nH]c1=O.
What is the InChIKey of pentyl 2-(4-methyl-6-oxo-2-phenyl-1H-pyrimidin-5-yl)acetate?
The InChIKey is GYUNXTJJRPXIGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3/c1-3-4-8-11-23-16(21)12-15-13(2)19-17(20-18(15)22)14-9-6-5-7-10-14/h5-7,9-10H,3-4,8,11-12H2,1-2H3,(H,19,20,22).
What are the key properties of pentyl 2-(4-methyl-6-oxo-2-phenyl-1H-pyrimidin-5-yl)acetate?
pentyl 2-(4-methyl-6-oxo-2-phenyl-1H-pyrimidin-5-yl)acetate has a molecular weight of 314.38 g/mol, XLogP of 3.02, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 2-(4-methyl-6-oxo-2-phenyl-1H-pyrimidin-5-yl)acetate is sourced from PubChem (CID 135449607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).