1-[3-ethyl-6-(3-methoxy-5-nitro-4-phenylmethoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone

C23H25N3O5S — CID 110528725

IUPAC1-[3-ethyl-6-(3-methoxy-5-nitro-4-phenylmethoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone
SMILESCCN1C(=S)NC(c2cc(OC)c(OCc3ccccc3)c([N+](=O)[O-])c2)C(C(C)=O)=C1C
InChIInChI=1S/C23H25N3O5S/c1-5-25-14(2)20(15(3)27)21(24-23(25)32)17-11-18(26(28)29)22(19(12-17)30-4)31-13-16-9-7-6-8-10-16/h6-12,21H,5,13H2,1-4H3,(H,24,32)
InChIKeyRPVCJVMGPLIJSF-UHFFFAOYSA-N
MW455.54 g/mol
LogP4.30
Rot. Bonds8

About 1-[3-ethyl-6-(3-methoxy-5-nitro-4-phenylmethoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone

1-[3-ethyl-6-(3-methoxy-5-nitro-4-phenylmethoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone (PubChem CID 110528725) has the molecular formula C23H25N3O5S and a molecular weight of 455.54 g/mol. Its IUPAC name is 1-[3-ethyl-6-(3-methoxy-5-nitro-4-phenylmethoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone.

Molecular Properties

Compound Name1-[3-ethyl-6-(3-methoxy-5-nitro-4-phenylmethoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone
PubChem CID110528725
Molecular FormulaC23H25N3O5S
Molecular Weight455.54 g/mol
Exact Mass455.15
IUPAC Name1-[3-ethyl-6-(3-methoxy-5-nitro-4-phenylmethoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone
SMILESCCN1C(=S)NC(c2cc(OC)c(OCc3ccccc3)c([N+](=O)[O-])c2)C(C(C)=O)=C1C
InChIInChI=1S/C23H25N3O5S/c1-5-25-14(2)20(15(3)27)21(24-23(25)32)17-11-18(26(28)29)22(19(12-17)30-4)31-13-16-9-7-6-8-10-16/h6-12,21H,5,13H2,1-4H3,(H,24,32)
InChIKeyRPVCJVMGPLIJSF-UHFFFAOYSA-N
XLogP4.30
TPSA93.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.54
LogP ≤ 54.30
H-Bond Donors ≤ 51
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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Related Compounds

1-[6-(3-methoxy-5-nitro-4-propoxyphenyl)-4-methyl-3-propyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone
CID 110528130
[6-(3,4-dimethoxy-5-nitrophenyl)-4-methyl-3-propyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-phenylmethanone
CID 110528026
1-[6-(3,4-diethoxy-5-nitrophenyl)-4-methyl-3-propyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone
CID 110528138
4-(3-methoxy-5-nitro-4-phenylmethoxyphenyl)-1-methyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one
CID 110529204
1-[4-(3,5-dimethoxy-4-phenylmethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]ethanone
CID 110529584
1-[3-ethyl-6-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone
CID 110528661
propan-2-yl 6-ethyl-4-(3-methoxy-5-nitro-4-phenylmethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110847224
2-methylpropyl 4-(3-methoxy-5-nitro-4-phenylmethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110847220
1-[3-ethyl-4-methyl-6-[3-[(4-methylphenyl)methoxy]phenyl]-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone
CID 110528522
1-[6-[4-[(2,5-dimethylphenyl)methoxy]-3-methoxyphenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone
CID 110528679
1-[(6R)-6-(3-ethoxy-4-phenylmethoxyphenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone
CID 124605450
1-ethyl-2-(3-methoxy-5-nitro-4-phenylmethoxyphenyl)imidazole
CID 110535624

Frequently Asked Questions

What is the IUPAC name of 1-[3-ethyl-6-(3-methoxy-5-nitro-4-phenylmethoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone?
The IUPAC name of 1-[3-ethyl-6-(3-methoxy-5-nitro-4-phenylmethoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone (CID 110528725) is 1-[3-ethyl-6-(3-methoxy-5-nitro-4-phenylmethoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone.
What is the SMILES notation for 1-[3-ethyl-6-(3-methoxy-5-nitro-4-phenylmethoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone?
The canonical SMILES for 1-[3-ethyl-6-(3-methoxy-5-nitro-4-phenylmethoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone is CCN1C(=S)NC(c2cc(OC)c(OCc3ccccc3)c([N+](=O)[O-])c2)C(C(C)=O)=C1C.
What is the InChIKey of 1-[3-ethyl-6-(3-methoxy-5-nitro-4-phenylmethoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone?
The InChIKey is RPVCJVMGPLIJSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O5S/c1-5-25-14(2)20(15(3)27)21(24-23(25)32)17-11-18(26(28)29)22(19(12-17)30-4)31-13-16-9-7-6-8-10-16/h6-12,21H,5,13H2,1-4H3,(H,24,32).
What are the key properties of 1-[3-ethyl-6-(3-methoxy-5-nitro-4-phenylmethoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone?
1-[3-ethyl-6-(3-methoxy-5-nitro-4-phenylmethoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone has a molecular weight of 455.54 g/mol, XLogP of 4.30, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-ethyl-6-(3-methoxy-5-nitro-4-phenylmethoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone is sourced from PubChem (CID 110528725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).