3-cyclobutyl-6-[2-(1-methylpyrazol-4-yl)ethenyl]-5-nitro-1-(2-phenylethyl)pyrimidine-2,4-dione

C22H23N5O4 — CID 91518337

IUPAC3-cyclobutyl-6-[2-(1-methylpyrazol-4-yl)ethenyl]-5-nitro-1-(2-phenylethyl)pyrimidine-2,4-dione
SMILESCn1cc(C=Cc2c([N+](=O)[O-])c(=O)n(C3CCC3)c(=O)n2CCc2ccccc2)cn1
InChIInChI=1S/C22H23N5O4/c1-24-15-17(14-23-24)10-11-19-20(27(30)31)21(28)26(18-8-5-9-18)22(29)25(19)13-12-16-6-3-2-4-7-16/h2-4,6-7,10-11,14-15,18H,5,8-9,12-13H2,1H3
InChIKeyVZHQUQRXNSTHHZ-UHFFFAOYSA-N
MW421.46 g/mol
LogP2.79
Rot. Bonds7

About 3-cyclobutyl-6-[2-(1-methylpyrazol-4-yl)ethenyl]-5-nitro-1-(2-phenylethyl)pyrimidine-2,4-dione

3-cyclobutyl-6-[2-(1-methylpyrazol-4-yl)ethenyl]-5-nitro-1-(2-phenylethyl)pyrimidine-2,4-dione (PubChem CID 91518337) has the molecular formula C22H23N5O4 and a molecular weight of 421.46 g/mol. Its IUPAC name is 3-cyclobutyl-6-[2-(1-methylpyrazol-4-yl)ethenyl]-5-nitro-1-(2-phenylethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-cyclobutyl-6-[2-(1-methylpyrazol-4-yl)ethenyl]-5-nitro-1-(2-phenylethyl)pyrimidine-2,4-dione
PubChem CID91518337
Molecular FormulaC22H23N5O4
Molecular Weight421.46 g/mol
Exact Mass421.18
IUPAC Name3-cyclobutyl-6-[2-(1-methylpyrazol-4-yl)ethenyl]-5-nitro-1-(2-phenylethyl)pyrimidine-2,4-dione
SMILESCn1cc(C=Cc2c([N+](=O)[O-])c(=O)n(C3CCC3)c(=O)n2CCc2ccccc2)cn1
InChIInChI=1S/C22H23N5O4/c1-24-15-17(14-23-24)10-11-19-20(27(30)31)21(28)26(18-8-5-9-18)22(29)25(19)13-12-16-6-3-2-4-7-16/h2-4,6-7,10-11,14-15,18H,5,8-9,12-13H2,1H3
InChIKeyVZHQUQRXNSTHHZ-UHFFFAOYSA-N
XLogP2.79
TPSA104.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.46
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-cyclobutyl-5-nitro-1-(2-phenylethyl)-6-[2-[1-[[2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]ethenyl]pyrimidine-2,4-dione
CID 91555825
1-(2-methylpropyl)-6-[2-(1-methylpyrazol-4-yl)ethenyl]-5-nitro-3-(2-phenylethyl)pyrimidine-2,4-dione
CID 91333991
1,3-di(cyclobutyl)-5-nitro-6-[2-(1-phenylpyrazol-4-yl)ethenyl]pyrimidine-2,4-dione
CID 91357439
6-[2-(1-benzylpyrazol-4-yl)ethenyl]-5-nitro-1,3-dipropylpyrimidine-2,4-dione
CID 90808576
1-(2-methylpropyl)-5-nitro-3-(2-phenylethyl)-6-[(E)-2-(1-phenylpyrazol-4-yl)ethenyl]pyrimidine-2,4-dione
CID 87729364
1-(2-methylpropyl)-5-nitro-3-(2-phenylethyl)-6-[2-(1-phenylpyrazol-4-yl)ethenyl]pyrimidine-2,4-dione
CID 173146752
6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-5-nitro-1,3-bis(pyridin-4-ylmethyl)pyrimidine-2,4-dione
CID 87725065
3-cyclobutyl-6-[2-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]ethenyl]-5-nitro-1-(1-phenylethyl)pyrimidine-2,4-dione
CID 173145712
1,3-bis[(4-methoxyphenyl)methyl]-6-[(E)-2-(1-methylpyrazol-4-yl)ethenyl]-5-nitropyrimidine-2,4-dione
CID 87725109
1-(2-methylpropyl)-5-nitro-3-(2-phenylethyl)-6-[2-[1-[[2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]ethenyl]pyrimidine-2,4-dione
CID 91537824
(E)-N-methyl-3-(1-methylpyrazol-4-yl)-N-[1-(2-phenylethyl)piperidin-3-yl]prop-2-enamide
CID 45169944
6-[(E)-2-(2-methylphenyl)ethenyl]-5-nitro-1,3-dipropylpyrimidine-2,4-dione
CID 101231988

Frequently Asked Questions

What is the IUPAC name of 3-cyclobutyl-6-[2-(1-methylpyrazol-4-yl)ethenyl]-5-nitro-1-(2-phenylethyl)pyrimidine-2,4-dione?
The IUPAC name of 3-cyclobutyl-6-[2-(1-methylpyrazol-4-yl)ethenyl]-5-nitro-1-(2-phenylethyl)pyrimidine-2,4-dione (CID 91518337) is 3-cyclobutyl-6-[2-(1-methylpyrazol-4-yl)ethenyl]-5-nitro-1-(2-phenylethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 3-cyclobutyl-6-[2-(1-methylpyrazol-4-yl)ethenyl]-5-nitro-1-(2-phenylethyl)pyrimidine-2,4-dione?
The canonical SMILES for 3-cyclobutyl-6-[2-(1-methylpyrazol-4-yl)ethenyl]-5-nitro-1-(2-phenylethyl)pyrimidine-2,4-dione is Cn1cc(C=Cc2c([N+](=O)[O-])c(=O)n(C3CCC3)c(=O)n2CCc2ccccc2)cn1.
What is the InChIKey of 3-cyclobutyl-6-[2-(1-methylpyrazol-4-yl)ethenyl]-5-nitro-1-(2-phenylethyl)pyrimidine-2,4-dione?
The InChIKey is VZHQUQRXNSTHHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O4/c1-24-15-17(14-23-24)10-11-19-20(27(30)31)21(28)26(18-8-5-9-18)22(29)25(19)13-12-16-6-3-2-4-7-16/h2-4,6-7,10-11,14-15,18H,5,8-9,12-13H2,1H3.
What are the key properties of 3-cyclobutyl-6-[2-(1-methylpyrazol-4-yl)ethenyl]-5-nitro-1-(2-phenylethyl)pyrimidine-2,4-dione?
3-cyclobutyl-6-[2-(1-methylpyrazol-4-yl)ethenyl]-5-nitro-1-(2-phenylethyl)pyrimidine-2,4-dione has a molecular weight of 421.46 g/mol, XLogP of 2.79, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclobutyl-6-[2-(1-methylpyrazol-4-yl)ethenyl]-5-nitro-1-(2-phenylethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 91518337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).