4-(3-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)-N,N,6-trimethyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide

C19H25N3O2S — CID 2925265

IUPAC4-(3-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)-N,N,6-trimethyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCOc1cc2c(cc1C1NC(=S)NC(C)=C1C(=O)N(C)C)CCCC2
InChIInChI=1S/C19H25N3O2S/c1-11-16(18(23)22(2)3)17(21-19(25)20-11)14-9-12-7-5-6-8-13(12)10-15(14)24-4/h9-10,17H,5-8H2,1-4H3,(H2,20,21,25)
InChIKeyVFQMUZPUVMEXNW-UHFFFAOYSA-N
MW359.50 g/mol
LogP2.45
Rot. Bonds3

About 4-(3-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)-N,N,6-trimethyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide

4-(3-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)-N,N,6-trimethyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide (PubChem CID 2925265) has the molecular formula C19H25N3O2S and a molecular weight of 359.50 g/mol. Its IUPAC name is 4-(3-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)-N,N,6-trimethyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-(3-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)-N,N,6-trimethyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
PubChem CID2925265
Molecular FormulaC19H25N3O2S
Molecular Weight359.50 g/mol
Exact Mass359.17
IUPAC Name4-(3-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)-N,N,6-trimethyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCOc1cc2c(cc1C1NC(=S)NC(C)=C1C(=O)N(C)C)CCCC2
InChIInChI=1S/C19H25N3O2S/c1-11-16(18(23)22(2)3)17(21-19(25)20-11)14-9-12-7-5-6-8-13(12)10-15(14)24-4/h9-10,17H,5-8H2,1-4H3,(H2,20,21,25)
InChIKeyVFQMUZPUVMEXNW-UHFFFAOYSA-N
XLogP2.45
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.50
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(3-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)-N,N,6-trimethyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The IUPAC name of 4-(3-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)-N,N,6-trimethyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide (CID 2925265) is 4-(3-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)-N,N,6-trimethyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for 4-(3-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)-N,N,6-trimethyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The canonical SMILES for 4-(3-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)-N,N,6-trimethyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide is COc1cc2c(cc1C1NC(=S)NC(C)=C1C(=O)N(C)C)CCCC2.
What is the InChIKey of 4-(3-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)-N,N,6-trimethyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The InChIKey is VFQMUZPUVMEXNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O2S/c1-11-16(18(23)22(2)3)17(21-19(25)20-11)14-9-12-7-5-6-8-13(12)10-15(14)24-4/h9-10,17H,5-8H2,1-4H3,(H2,20,21,25).
What are the key properties of 4-(3-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)-N,N,6-trimethyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
4-(3-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)-N,N,6-trimethyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide has a molecular weight of 359.50 g/mol, XLogP of 2.45, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)-N,N,6-trimethyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 2925265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).