6-(3-methoxy-4-propoxyphenyl)-3,4-dimethyl-5-nitro-1,6-dihydropyrimidin-2-one

C16H21N3O5 — CID 3396534

IUPAC6-(3-methoxy-4-propoxyphenyl)-3,4-dimethyl-5-nitro-1,6-dihydropyrimidin-2-one
SMILESCCCOc1ccc(C2NC(=O)N(C)C(C)=C2[N+](=O)[O-])cc1OC
InChIInChI=1S/C16H21N3O5/c1-5-8-24-12-7-6-11(9-13(12)23-4)14-15(19(21)22)10(2)18(3)16(20)17-14/h6-7,9,14H,5,8H2,1-4H3,(H,17,20)
InChIKeySPHNZZYQPKOYFB-UHFFFAOYSA-N
MW335.36 g/mol
LogP2.69
Rot. Bonds6

About 6-(3-methoxy-4-propoxyphenyl)-3,4-dimethyl-5-nitro-1,6-dihydropyrimidin-2-one

6-(3-methoxy-4-propoxyphenyl)-3,4-dimethyl-5-nitro-1,6-dihydropyrimidin-2-one (PubChem CID 3396534) has the molecular formula C16H21N3O5 and a molecular weight of 335.36 g/mol. Its IUPAC name is 6-(3-methoxy-4-propoxyphenyl)-3,4-dimethyl-5-nitro-1,6-dihydropyrimidin-2-one.

Molecular Properties

Compound Name6-(3-methoxy-4-propoxyphenyl)-3,4-dimethyl-5-nitro-1,6-dihydropyrimidin-2-one
PubChem CID3396534
Molecular FormulaC16H21N3O5
Molecular Weight335.36 g/mol
Exact Mass335.15
IUPAC Name6-(3-methoxy-4-propoxyphenyl)-3,4-dimethyl-5-nitro-1,6-dihydropyrimidin-2-one
SMILESCCCOc1ccc(C2NC(=O)N(C)C(C)=C2[N+](=O)[O-])cc1OC
InChIInChI=1S/C16H21N3O5/c1-5-8-24-12-7-6-11(9-13(12)23-4)14-15(19(21)22)10(2)18(3)16(20)17-14/h6-7,9,14H,5,8H2,1-4H3,(H,17,20)
InChIKeySPHNZZYQPKOYFB-UHFFFAOYSA-N
XLogP2.69
TPSA93.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(3-methoxy-4-propoxyphenyl)-3,4-dimethyl-5-nitro-1,6-dihydropyrimidin-2-one?
The IUPAC name of 6-(3-methoxy-4-propoxyphenyl)-3,4-dimethyl-5-nitro-1,6-dihydropyrimidin-2-one (CID 3396534) is 6-(3-methoxy-4-propoxyphenyl)-3,4-dimethyl-5-nitro-1,6-dihydropyrimidin-2-one.
What is the SMILES notation for 6-(3-methoxy-4-propoxyphenyl)-3,4-dimethyl-5-nitro-1,6-dihydropyrimidin-2-one?
The canonical SMILES for 6-(3-methoxy-4-propoxyphenyl)-3,4-dimethyl-5-nitro-1,6-dihydropyrimidin-2-one is CCCOc1ccc(C2NC(=O)N(C)C(C)=C2[N+](=O)[O-])cc1OC.
What is the InChIKey of 6-(3-methoxy-4-propoxyphenyl)-3,4-dimethyl-5-nitro-1,6-dihydropyrimidin-2-one?
The InChIKey is SPHNZZYQPKOYFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O5/c1-5-8-24-12-7-6-11(9-13(12)23-4)14-15(19(21)22)10(2)18(3)16(20)17-14/h6-7,9,14H,5,8H2,1-4H3,(H,17,20).
What are the key properties of 6-(3-methoxy-4-propoxyphenyl)-3,4-dimethyl-5-nitro-1,6-dihydropyrimidin-2-one?
6-(3-methoxy-4-propoxyphenyl)-3,4-dimethyl-5-nitro-1,6-dihydropyrimidin-2-one has a molecular weight of 335.36 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-methoxy-4-propoxyphenyl)-3,4-dimethyl-5-nitro-1,6-dihydropyrimidin-2-one is sourced from PubChem (CID 3396534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).