6-amino-1,3-dimethyl-5-[1-(4-methylphenyl)-2-nitroethyl]pyrimidine-2,4-dione

C15H18N4O4 — CID 2732573

IUPAC6-amino-1,3-dimethyl-5-[1-(4-methylphenyl)-2-nitroethyl]pyrimidine-2,4-dione
SMILESCc1ccc(C(C[N+](=O)[O-])c2c(N)n(C)c(=O)n(C)c2=O)cc1
InChIInChI=1S/C15H18N4O4/c1-9-4-6-10(7-5-9)11(8-19(22)23)12-13(16)17(2)15(21)18(3)14(12)20/h4-7,11H,8,16H2,1-3H3
InChIKeyMKWMMNORRJNSKN-UHFFFAOYSA-N
MW318.33 g/mol
LogP0.38
Rot. Bonds4

About 6-amino-1,3-dimethyl-5-[1-(4-methylphenyl)-2-nitroethyl]pyrimidine-2,4-dione

6-amino-1,3-dimethyl-5-[1-(4-methylphenyl)-2-nitroethyl]pyrimidine-2,4-dione (PubChem CID 2732573) has the molecular formula C15H18N4O4 and a molecular weight of 318.33 g/mol. Its IUPAC name is 6-amino-1,3-dimethyl-5-[1-(4-methylphenyl)-2-nitroethyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-amino-1,3-dimethyl-5-[1-(4-methylphenyl)-2-nitroethyl]pyrimidine-2,4-dione
PubChem CID2732573
Molecular FormulaC15H18N4O4
Molecular Weight318.33 g/mol
Exact Mass318.13
IUPAC Name6-amino-1,3-dimethyl-5-[1-(4-methylphenyl)-2-nitroethyl]pyrimidine-2,4-dione
SMILESCc1ccc(C(C[N+](=O)[O-])c2c(N)n(C)c(=O)n(C)c2=O)cc1
InChIInChI=1S/C15H18N4O4/c1-9-4-6-10(7-5-9)11(8-19(22)23)12-13(16)17(2)15(21)18(3)14(12)20/h4-7,11H,8,16H2,1-3H3
InChIKeyMKWMMNORRJNSKN-UHFFFAOYSA-N
XLogP0.38
TPSA113.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 6-amino-1,3-dimethyl-5-[1-(4-methylphenyl)-2-nitroethyl]pyrimidine-2,4-dione?
The IUPAC name of 6-amino-1,3-dimethyl-5-[1-(4-methylphenyl)-2-nitroethyl]pyrimidine-2,4-dione (CID 2732573) is 6-amino-1,3-dimethyl-5-[1-(4-methylphenyl)-2-nitroethyl]pyrimidine-2,4-dione.
What is the SMILES notation for 6-amino-1,3-dimethyl-5-[1-(4-methylphenyl)-2-nitroethyl]pyrimidine-2,4-dione?
The canonical SMILES for 6-amino-1,3-dimethyl-5-[1-(4-methylphenyl)-2-nitroethyl]pyrimidine-2,4-dione is Cc1ccc(C(C[N+](=O)[O-])c2c(N)n(C)c(=O)n(C)c2=O)cc1.
What is the InChIKey of 6-amino-1,3-dimethyl-5-[1-(4-methylphenyl)-2-nitroethyl]pyrimidine-2,4-dione?
The InChIKey is MKWMMNORRJNSKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O4/c1-9-4-6-10(7-5-9)11(8-19(22)23)12-13(16)17(2)15(21)18(3)14(12)20/h4-7,11H,8,16H2,1-3H3.
What are the key properties of 6-amino-1,3-dimethyl-5-[1-(4-methylphenyl)-2-nitroethyl]pyrimidine-2,4-dione?
6-amino-1,3-dimethyl-5-[1-(4-methylphenyl)-2-nitroethyl]pyrimidine-2,4-dione has a molecular weight of 318.33 g/mol, XLogP of 0.38, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1,3-dimethyl-5-[1-(4-methylphenyl)-2-nitroethyl]pyrimidine-2,4-dione is sourced from PubChem (CID 2732573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).