6-(2,5-dimethoxyphenyl)-4-(4-methoxy-3-nitrophenyl)-3,4-dihydro-1H-pyrimidine-2-thione

C19H19N3O5S — CID 25111146

IUPAC6-(2,5-dimethoxyphenyl)-4-(4-methoxy-3-nitrophenyl)-3,4-dihydro-1H-pyrimidine-2-thione
SMILESCOc1ccc(OC)c(C2=CC(c3ccc(OC)c([N+](=O)[O-])c3)NC(=S)N2)c1
InChIInChI=1S/C19H19N3O5S/c1-25-12-5-7-17(26-2)13(9-12)15-10-14(20-19(28)21-15)11-4-6-18(27-3)16(8-11)22(23)24/h4-10,14H,1-3H3,(H2,20,21,28)
InChIKeySQYNXBPEYFZJSC-UHFFFAOYSA-N
MW401.44 g/mol
LogP3.18
Rot. Bonds6

About 6-(2,5-dimethoxyphenyl)-4-(4-methoxy-3-nitrophenyl)-3,4-dihydro-1H-pyrimidine-2-thione

6-(2,5-dimethoxyphenyl)-4-(4-methoxy-3-nitrophenyl)-3,4-dihydro-1H-pyrimidine-2-thione (PubChem CID 25111146) has the molecular formula C19H19N3O5S and a molecular weight of 401.44 g/mol. Its IUPAC name is 6-(2,5-dimethoxyphenyl)-4-(4-methoxy-3-nitrophenyl)-3,4-dihydro-1H-pyrimidine-2-thione.

Molecular Properties

Compound Name6-(2,5-dimethoxyphenyl)-4-(4-methoxy-3-nitrophenyl)-3,4-dihydro-1H-pyrimidine-2-thione
PubChem CID25111146
Molecular FormulaC19H19N3O5S
Molecular Weight401.44 g/mol
Exact Mass401.10
IUPAC Name6-(2,5-dimethoxyphenyl)-4-(4-methoxy-3-nitrophenyl)-3,4-dihydro-1H-pyrimidine-2-thione
SMILESCOc1ccc(OC)c(C2=CC(c3ccc(OC)c([N+](=O)[O-])c3)NC(=S)N2)c1
InChIInChI=1S/C19H19N3O5S/c1-25-12-5-7-17(26-2)13(9-12)15-10-14(20-19(28)21-15)11-4-6-18(27-3)16(8-11)22(23)24/h4-10,14H,1-3H3,(H2,20,21,28)
InChIKeySQYNXBPEYFZJSC-UHFFFAOYSA-N
XLogP3.18
TPSA94.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.44
LogP ≤ 53.18
H-Bond Donors ≤ 52
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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(2,5-dimethoxyphenyl)-4-(4-methoxy-3-nitrophenyl)-3,4-dihydro-1H-pyrimidine-2-thione?
The IUPAC name of 6-(2,5-dimethoxyphenyl)-4-(4-methoxy-3-nitrophenyl)-3,4-dihydro-1H-pyrimidine-2-thione (CID 25111146) is 6-(2,5-dimethoxyphenyl)-4-(4-methoxy-3-nitrophenyl)-3,4-dihydro-1H-pyrimidine-2-thione.
What is the SMILES notation for 6-(2,5-dimethoxyphenyl)-4-(4-methoxy-3-nitrophenyl)-3,4-dihydro-1H-pyrimidine-2-thione?
The canonical SMILES for 6-(2,5-dimethoxyphenyl)-4-(4-methoxy-3-nitrophenyl)-3,4-dihydro-1H-pyrimidine-2-thione is COc1ccc(OC)c(C2=CC(c3ccc(OC)c([N+](=O)[O-])c3)NC(=S)N2)c1.
What is the InChIKey of 6-(2,5-dimethoxyphenyl)-4-(4-methoxy-3-nitrophenyl)-3,4-dihydro-1H-pyrimidine-2-thione?
The InChIKey is SQYNXBPEYFZJSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O5S/c1-25-12-5-7-17(26-2)13(9-12)15-10-14(20-19(28)21-15)11-4-6-18(27-3)16(8-11)22(23)24/h4-10,14H,1-3H3,(H2,20,21,28).
What are the key properties of 6-(2,5-dimethoxyphenyl)-4-(4-methoxy-3-nitrophenyl)-3,4-dihydro-1H-pyrimidine-2-thione?
6-(2,5-dimethoxyphenyl)-4-(4-methoxy-3-nitrophenyl)-3,4-dihydro-1H-pyrimidine-2-thione has a molecular weight of 401.44 g/mol, XLogP of 3.18, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,5-dimethoxyphenyl)-4-(4-methoxy-3-nitrophenyl)-3,4-dihydro-1H-pyrimidine-2-thione is sourced from PubChem (CID 25111146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).