4-(4-ethoxynaphthalen-1-yl)-N,N,6-trimethyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide

C20H23N3O2S — CID 53277852

IUPAC4-(4-ethoxynaphthalen-1-yl)-N,N,6-trimethyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCCOc1ccc(C2NC(=S)NC(C)=C2C(=O)N(C)C)c2ccccc12
InChIInChI=1S/C20H23N3O2S/c1-5-25-16-11-10-15(13-8-6-7-9-14(13)16)18-17(19(24)23(3)4)12(2)21-20(26)22-18/h6-11,18H,5H2,1-4H3,(H2,21,22,26)
InChIKeyZOCOKJSVINXXDJ-UHFFFAOYSA-N
MW369.49 g/mol
LogP3.12
Rot. Bonds4

About 4-(4-ethoxynaphthalen-1-yl)-N,N,6-trimethyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide

4-(4-ethoxynaphthalen-1-yl)-N,N,6-trimethyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide (PubChem CID 53277852) has the molecular formula C20H23N3O2S and a molecular weight of 369.49 g/mol. Its IUPAC name is 4-(4-ethoxynaphthalen-1-yl)-N,N,6-trimethyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-(4-ethoxynaphthalen-1-yl)-N,N,6-trimethyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
PubChem CID53277852
Molecular FormulaC20H23N3O2S
Molecular Weight369.49 g/mol
Exact Mass369.15
IUPAC Name4-(4-ethoxynaphthalen-1-yl)-N,N,6-trimethyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCCOc1ccc(C2NC(=S)NC(C)=C2C(=O)N(C)C)c2ccccc12
InChIInChI=1S/C20H23N3O2S/c1-5-25-16-11-10-15(13-8-6-7-9-14(13)16)18-17(19(24)23(3)4)12(2)21-20(26)22-18/h6-11,18H,5H2,1-4H3,(H2,21,22,26)
InChIKeyZOCOKJSVINXXDJ-UHFFFAOYSA-N
XLogP3.12
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4R)-N,N,6-trimethyl-4-[4-(2-methylpropoxy)naphthalen-1-yl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 6547228
(4R)-4-(4-ethoxynaphthalen-1-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 832291
(4R)-N,6-dimethyl-4-[4-(2-methylpropoxy)naphthalen-1-yl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1327063
(4S)-6-methyl-4-[4-(2-methylpropoxy)naphthalen-1-yl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1007442
methyl 4-(3-ethoxy-2-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2934081
methyl (4S)-4-(4-methoxynaphthalen-1-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 838219
(4R)-N,N,6-trimethyl-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 803989
4-(2-ethoxynaphthalen-1-yl)-N,6-dimethyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2920891
2-methoxyethyl (4R)-4-(2-ethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8015041
4-(2,3-dimethoxyphenyl)-N,N-diethyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 16583062
ethyl 4-(2-ethoxy-3-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2931246
ethyl (4S)-4-(2-ethoxy-3-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1084004

Frequently Asked Questions

What is the IUPAC name of 4-(4-ethoxynaphthalen-1-yl)-N,N,6-trimethyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The IUPAC name of 4-(4-ethoxynaphthalen-1-yl)-N,N,6-trimethyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide (CID 53277852) is 4-(4-ethoxynaphthalen-1-yl)-N,N,6-trimethyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for 4-(4-ethoxynaphthalen-1-yl)-N,N,6-trimethyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The canonical SMILES for 4-(4-ethoxynaphthalen-1-yl)-N,N,6-trimethyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide is CCOc1ccc(C2NC(=S)NC(C)=C2C(=O)N(C)C)c2ccccc12.
What is the InChIKey of 4-(4-ethoxynaphthalen-1-yl)-N,N,6-trimethyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The InChIKey is ZOCOKJSVINXXDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O2S/c1-5-25-16-11-10-15(13-8-6-7-9-14(13)16)18-17(19(24)23(3)4)12(2)21-20(26)22-18/h6-11,18H,5H2,1-4H3,(H2,21,22,26).
What are the key properties of 4-(4-ethoxynaphthalen-1-yl)-N,N,6-trimethyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide?
4-(4-ethoxynaphthalen-1-yl)-N,N,6-trimethyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide has a molecular weight of 369.49 g/mol, XLogP of 3.12, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethoxynaphthalen-1-yl)-N,N,6-trimethyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 53277852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).