[4-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-morpholin-4-ylmethanone

C17H21N3O3S — CID 4163660

IUPAC[4-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-morpholin-4-ylmethanone
SMILESCOc1ccc(C2NC(=S)NC(C)=C2C(=O)N2CCOCC2)cc1
InChIInChI=1S/C17H21N3O3S/c1-11-14(16(21)20-7-9-23-10-8-20)15(19-17(24)18-11)12-3-5-13(22-2)6-4-12/h3-6,15H,7-10H2,1-2H3,(H2,18,19,24)
InChIKeyIFDGOEYBKUBECO-UHFFFAOYSA-N
MW347.44 g/mol
LogP1.35
Rot. Bonds3

About [4-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-morpholin-4-ylmethanone

[4-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-morpholin-4-ylmethanone (PubChem CID 4163660) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is [4-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[4-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-morpholin-4-ylmethanone
PubChem CID4163660
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC Name[4-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-morpholin-4-ylmethanone
SMILESCOc1ccc(C2NC(=S)NC(C)=C2C(=O)N2CCOCC2)cc1
InChIInChI=1S/C17H21N3O3S/c1-11-14(16(21)20-7-9-23-10-8-20)15(19-17(24)18-11)12-3-5-13(22-2)6-4-12/h3-6,15H,7-10H2,1-2H3,(H2,18,19,24)
InChIKeyIFDGOEYBKUBECO-UHFFFAOYSA-N
XLogP1.35
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-morpholin-4-ylmethanone?
The IUPAC name of [4-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-morpholin-4-ylmethanone (CID 4163660) is [4-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [4-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [4-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-morpholin-4-ylmethanone is COc1ccc(C2NC(=S)NC(C)=C2C(=O)N2CCOCC2)cc1.
What is the InChIKey of [4-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-morpholin-4-ylmethanone?
The InChIKey is IFDGOEYBKUBECO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3S/c1-11-14(16(21)20-7-9-23-10-8-20)15(19-17(24)18-11)12-3-5-13(22-2)6-4-12/h3-6,15H,7-10H2,1-2H3,(H2,18,19,24).
What are the key properties of [4-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-morpholin-4-ylmethanone?
[4-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-morpholin-4-ylmethanone has a molecular weight of 347.44 g/mol, XLogP of 1.35, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-5-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 4163660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).