6-(2,6-difluorophenyl)-3-(3-ethoxypropyl)-N,N,4-trimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide

C19H25F2N3O2S — CID 43033621

IUPAC6-(2,6-difluorophenyl)-3-(3-ethoxypropyl)-N,N,4-trimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
SMILESCCOCCCN1C(=S)NC(c2c(F)cccc2F)C(C(=O)N(C)C)=C1C
InChIInChI=1S/C19H25F2N3O2S/c1-5-26-11-7-10-24-12(2)15(18(25)23(3)4)17(22-19(24)27)16-13(20)8-6-9-14(16)21/h6,8-9,17H,5,7,10-11H2,1-4H3,(H,22,27)
InChIKeyOKYLSGUJQGQDON-UHFFFAOYSA-N
MW397.49 g/mol
LogP2.98
Rot. Bonds7

About 6-(2,6-difluorophenyl)-3-(3-ethoxypropyl)-N,N,4-trimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide

6-(2,6-difluorophenyl)-3-(3-ethoxypropyl)-N,N,4-trimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide (PubChem CID 43033621) has the molecular formula C19H25F2N3O2S and a molecular weight of 397.49 g/mol. Its IUPAC name is 6-(2,6-difluorophenyl)-3-(3-ethoxypropyl)-N,N,4-trimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide.

Molecular Properties

Compound Name6-(2,6-difluorophenyl)-3-(3-ethoxypropyl)-N,N,4-trimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
PubChem CID43033621
Molecular FormulaC19H25F2N3O2S
Molecular Weight397.49 g/mol
Exact Mass397.16
IUPAC Name6-(2,6-difluorophenyl)-3-(3-ethoxypropyl)-N,N,4-trimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
SMILESCCOCCCN1C(=S)NC(c2c(F)cccc2F)C(C(=O)N(C)C)=C1C
InChIInChI=1S/C19H25F2N3O2S/c1-5-26-11-7-10-24-12(2)15(18(25)23(3)4)17(22-19(24)27)16-13(20)8-6-9-14(16)21/h6,8-9,17H,5,7,10-11H2,1-4H3,(H,22,27)
InChIKeyOKYLSGUJQGQDON-UHFFFAOYSA-N
XLogP2.98
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.49
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl (6R)-6-(2,6-difluorophenyl)-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 9448966
6-(2,6-difluorophenyl)-3-(4-methoxyphenyl)-N,N,4-trimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
CID 42994866
methyl 3-(3-ethoxypropyl)-4-methyl-6-(4-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 43033604
3-benzyl-6-(2-fluorophenyl)-N,N,4-trimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
CID 4969112
ethyl (6S)-6-(2,4-difluorophenyl)-3-[3-(dimethylamino)propyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8863838
methyl (6S)-6-[2-(difluoromethoxy)phenyl]-3-(3-ethoxypropyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8947585
methyl (6S)-6-(2-chloro-6-fluorophenyl)-3-(2-methoxyethyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 26002299
ethyl (6R)-3-cyclopropyl-6-(2,6-difluorophenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 9087080
methyl 3-(3-ethoxypropyl)-6-(4-hydroxy-3-nitrophenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 43033606
ethyl (6R)-6-(2,6-difluorophenyl)-3-(4-methoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8650259
methyl (6S)-6-(2,6-difluorophenyl)-3-(2-methoxyethyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 41037130
2-methoxyethyl (6S)-3-cyclopropyl-6-(2,6-difluorophenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 9087175

Frequently Asked Questions

What is the IUPAC name of 6-(2,6-difluorophenyl)-3-(3-ethoxypropyl)-N,N,4-trimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide?
The IUPAC name of 6-(2,6-difluorophenyl)-3-(3-ethoxypropyl)-N,N,4-trimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide (CID 43033621) is 6-(2,6-difluorophenyl)-3-(3-ethoxypropyl)-N,N,4-trimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide.
What is the SMILES notation for 6-(2,6-difluorophenyl)-3-(3-ethoxypropyl)-N,N,4-trimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide?
The canonical SMILES for 6-(2,6-difluorophenyl)-3-(3-ethoxypropyl)-N,N,4-trimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide is CCOCCCN1C(=S)NC(c2c(F)cccc2F)C(C(=O)N(C)C)=C1C.
What is the InChIKey of 6-(2,6-difluorophenyl)-3-(3-ethoxypropyl)-N,N,4-trimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide?
The InChIKey is OKYLSGUJQGQDON-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F2N3O2S/c1-5-26-11-7-10-24-12(2)15(18(25)23(3)4)17(22-19(24)27)16-13(20)8-6-9-14(16)21/h6,8-9,17H,5,7,10-11H2,1-4H3,(H,22,27).
What are the key properties of 6-(2,6-difluorophenyl)-3-(3-ethoxypropyl)-N,N,4-trimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide?
6-(2,6-difluorophenyl)-3-(3-ethoxypropyl)-N,N,4-trimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide has a molecular weight of 397.49 g/mol, XLogP of 2.98, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,6-difluorophenyl)-3-(3-ethoxypropyl)-N,N,4-trimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide is sourced from PubChem (CID 43033621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).