1-(2-methylpropyl)-5-nitro-3-(2-phenylethyl)pyrimidine-2,4-dione

C16H19N3O4 — CID 142683825

IUPAC1-(2-methylpropyl)-5-nitro-3-(2-phenylethyl)pyrimidine-2,4-dione
SMILESCC(C)Cn1cc([N+](=O)[O-])c(=O)n(CCc2ccccc2)c1=O
InChIInChI=1S/C16H19N3O4/c1-12(2)10-17-11-14(19(22)23)15(20)18(16(17)21)9-8-13-6-4-3-5-7-13/h3-7,11-12H,8-10H2,1-2H3
InChIKeyJFFGDEWFQPCJJL-UHFFFAOYSA-N
MW317.34 g/mol
LogP1.82
Rot. Bonds6

About 1-(2-methylpropyl)-5-nitro-3-(2-phenylethyl)pyrimidine-2,4-dione

1-(2-methylpropyl)-5-nitro-3-(2-phenylethyl)pyrimidine-2,4-dione (PubChem CID 142683825) has the molecular formula C16H19N3O4 and a molecular weight of 317.34 g/mol. Its IUPAC name is 1-(2-methylpropyl)-5-nitro-3-(2-phenylethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-(2-methylpropyl)-5-nitro-3-(2-phenylethyl)pyrimidine-2,4-dione
PubChem CID142683825
Molecular FormulaC16H19N3O4
Molecular Weight317.34 g/mol
Exact Mass317.14
IUPAC Name1-(2-methylpropyl)-5-nitro-3-(2-phenylethyl)pyrimidine-2,4-dione
SMILESCC(C)Cn1cc([N+](=O)[O-])c(=O)n(CCc2ccccc2)c1=O
InChIInChI=1S/C16H19N3O4/c1-12(2)10-17-11-14(19(22)23)15(20)18(16(17)21)9-8-13-6-4-3-5-7-13/h3-7,11-12H,8-10H2,1-2H3
InChIKeyJFFGDEWFQPCJJL-UHFFFAOYSA-N
XLogP1.82
TPSA87.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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
1-(2-methylpropyl)-6-[2-(1-methylpyrazol-4-yl)ethenyl]-5-nitro-3-(2-phenylethyl)pyrimidine-2,4-dione
CID 91333991
1-ethyl-5-nitro-3-propylpyrimidine-2,4-dione
CID 142683821
1-ethyl-3-(2-hydroxypropyl)-5-nitropyrimidine-2,4-dione
CID 63799076
1-(2-methylpropyl)-3-nitropyridin-2-one
CID 90225152
5-fluoro-1,3-bis(2-phenylethyl)pyrimidine-2,4-dione
CID 130246360
3-(2-chloroethyl)-1-ethyl-5-nitropyrimidine-2,4-dione
CID 63801499
3-(2-bromoethyl)-5-nitro-1-propylpyrimidine-2,4-dione
CID 63799747
3-(3-bromopropyl)-1-ethyl-5-nitropyrimidine-2,4-dione
CID 63801501
1-ethyl-3-[2-(4-nitrophenyl)ethyl]-2,4-dioxopyrimidine-5-carbonitrile
CID 154774002
1-ethyl-3-[2-(2-hydroxyethoxy)ethyl]-5-nitropyrimidine-2,4-dione
CID 63798898

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylpropyl)-5-nitro-3-(2-phenylethyl)pyrimidine-2,4-dione?
The IUPAC name of 1-(2-methylpropyl)-5-nitro-3-(2-phenylethyl)pyrimidine-2,4-dione (CID 142683825) is 1-(2-methylpropyl)-5-nitro-3-(2-phenylethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 1-(2-methylpropyl)-5-nitro-3-(2-phenylethyl)pyrimidine-2,4-dione?
The canonical SMILES for 1-(2-methylpropyl)-5-nitro-3-(2-phenylethyl)pyrimidine-2,4-dione is CC(C)Cn1cc([N+](=O)[O-])c(=O)n(CCc2ccccc2)c1=O.
What is the InChIKey of 1-(2-methylpropyl)-5-nitro-3-(2-phenylethyl)pyrimidine-2,4-dione?
The InChIKey is JFFGDEWFQPCJJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O4/c1-12(2)10-17-11-14(19(22)23)15(20)18(16(17)21)9-8-13-6-4-3-5-7-13/h3-7,11-12H,8-10H2,1-2H3.
What are the key properties of 1-(2-methylpropyl)-5-nitro-3-(2-phenylethyl)pyrimidine-2,4-dione?
1-(2-methylpropyl)-5-nitro-3-(2-phenylethyl)pyrimidine-2,4-dione has a molecular weight of 317.34 g/mol, XLogP of 1.82, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpropyl)-5-nitro-3-(2-phenylethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 142683825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).