ethane;ethyl (1E)-N-[1-butyl-3-methyl-2,6-dioxo-5-(2-phenylethyl)pyrimidin-4-yl]ethanimidate

C23H35N3O3 — CID 144707387

IUPACethane;ethyl (1E)-N-[1-butyl-3-methyl-2,6-dioxo-5-(2-phenylethyl)pyrimidin-4-yl]ethanimidate
SMILESCC.CCCCn1c(=O)c(CCc2ccccc2)c(/N=C(\C)OCC)n(C)c1=O
InChIInChI=1S/C21H29N3O3.C2H6/c1-5-7-15-24-20(25)18(14-13-17-11-9-8-10-12-17)19(23(4)21(24)26)22-16(3)27-6-2;1-2/h8-12H,5-7,13-15H2,1-4H3;1-2H3/b22-16+;
InChIKeyBPJDZTYEKHSNJP-YHLMHSEJSA-N
MW401.55 g/mol
LogP4.24
Rot. Bonds8

About ethane;ethyl (1E)-N-[1-butyl-3-methyl-2,6-dioxo-5-(2-phenylethyl)pyrimidin-4-yl]ethanimidate

ethane;ethyl (1E)-N-[1-butyl-3-methyl-2,6-dioxo-5-(2-phenylethyl)pyrimidin-4-yl]ethanimidate (PubChem CID 144707387) has the molecular formula C23H35N3O3 and a molecular weight of 401.55 g/mol. Its IUPAC name is ethane;ethyl (1E)-N-[1-butyl-3-methyl-2,6-dioxo-5-(2-phenylethyl)pyrimidin-4-yl]ethanimidate.

Molecular Properties

Compound Nameethane;ethyl (1E)-N-[1-butyl-3-methyl-2,6-dioxo-5-(2-phenylethyl)pyrimidin-4-yl]ethanimidate
PubChem CID144707387
Molecular FormulaC23H35N3O3
Molecular Weight401.55 g/mol
Exact Mass401.27
IUPAC Nameethane;ethyl (1E)-N-[1-butyl-3-methyl-2,6-dioxo-5-(2-phenylethyl)pyrimidin-4-yl]ethanimidate
SMILESCC.CCCCn1c(=O)c(CCc2ccccc2)c(/N=C(\C)OCC)n(C)c1=O
InChIInChI=1S/C21H29N3O3.C2H6/c1-5-7-15-24-20(25)18(14-13-17-11-9-8-10-12-17)19(23(4)21(24)26)22-16(3)27-6-2;1-2/h8-12H,5-7,13-15H2,1-4H3;1-2H3/b22-16+;
InChIKeyBPJDZTYEKHSNJP-YHLMHSEJSA-N
XLogP4.24
TPSA65.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.55
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

5,6-dibenzyl-1,3-dihexylpyrimidine-2,4-dione
CID 142656477
6-amino-1-methyl-5-nitroso-3-(3-phenylpropyl)pyrimidine-2,4-dione
CID 10913196
6-(3-fluoro-2-hydroxyphenyl)-3-heptyl-2-methyl-5-(2-phenylethyl)pyrimidin-4-one
CID 11502715
6-benzyl-5-ethyl-1,3-dipentylpyrimidine-2,4-dione
CID 142656479
butylbenzene;ethyl carbamate
CID 175305774
ethyl 1-butyl-5-phenyl-2-propylpyrrole-3-carboxylate
CID 102196268
8-[(dibenzylamino)methyl]-1,3-dimethyl-7-octadecylpurine-2,6-dione
CID 3309843
8-[(dibenzylamino)methyl]-1,3-dimethyl-7-octylpurine-2,6-dione
CID 5026553
benzyl acetate;dodecane
CID 138609592
acetic acid;3-pentyl-1H-quinazoline-2,4-dione
CID 67872693
1-O-octyl 4-O-(3-phenylpropyl) (E)-but-2-enedioate
CID 91710158
1,3-dimethyl-8-(2-methylprop-2-enylsulfanyl)-7-(3-phenylpropyl)purine-2,6-dione
CID 1081550

Frequently Asked Questions

What is the IUPAC name of ethane;ethyl (1E)-N-[1-butyl-3-methyl-2,6-dioxo-5-(2-phenylethyl)pyrimidin-4-yl]ethanimidate?
The IUPAC name of ethane;ethyl (1E)-N-[1-butyl-3-methyl-2,6-dioxo-5-(2-phenylethyl)pyrimidin-4-yl]ethanimidate (CID 144707387) is ethane;ethyl (1E)-N-[1-butyl-3-methyl-2,6-dioxo-5-(2-phenylethyl)pyrimidin-4-yl]ethanimidate.
What is the SMILES notation for ethane;ethyl (1E)-N-[1-butyl-3-methyl-2,6-dioxo-5-(2-phenylethyl)pyrimidin-4-yl]ethanimidate?
The canonical SMILES for ethane;ethyl (1E)-N-[1-butyl-3-methyl-2,6-dioxo-5-(2-phenylethyl)pyrimidin-4-yl]ethanimidate is CC.CCCCn1c(=O)c(CCc2ccccc2)c(/N=C(\C)OCC)n(C)c1=O.
What is the InChIKey of ethane;ethyl (1E)-N-[1-butyl-3-methyl-2,6-dioxo-5-(2-phenylethyl)pyrimidin-4-yl]ethanimidate?
The InChIKey is BPJDZTYEKHSNJP-YHLMHSEJSA-N. The full InChI is InChI=1S/C21H29N3O3.C2H6/c1-5-7-15-24-20(25)18(14-13-17-11-9-8-10-12-17)19(23(4)21(24)26)22-16(3)27-6-2;1-2/h8-12H,5-7,13-15H2,1-4H3;1-2H3/b22-16+;.
What are the key properties of ethane;ethyl (1E)-N-[1-butyl-3-methyl-2,6-dioxo-5-(2-phenylethyl)pyrimidin-4-yl]ethanimidate?
ethane;ethyl (1E)-N-[1-butyl-3-methyl-2,6-dioxo-5-(2-phenylethyl)pyrimidin-4-yl]ethanimidate has a molecular weight of 401.55 g/mol, XLogP of 4.24, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl (1E)-N-[1-butyl-3-methyl-2,6-dioxo-5-(2-phenylethyl)pyrimidin-4-yl]ethanimidate is sourced from PubChem (CID 144707387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).