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

C21H21F2N3O2S — CID 42994866

IUPAC6-(2,6-difluorophenyl)-3-(4-methoxyphenyl)-N,N,4-trimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
SMILESCOc1ccc(N2C(=S)NC(c3c(F)cccc3F)C(C(=O)N(C)C)=C2C)cc1
InChIInChI=1S/C21H21F2N3O2S/c1-12-17(20(27)25(2)3)19(18-15(22)6-5-7-16(18)23)24-21(29)26(12)13-8-10-14(28-4)11-9-13/h5-11,19H,1-4H3,(H,24,29)
InChIKeyBQISVQZGPJCMIT-UHFFFAOYSA-N
MW417.48 g/mol
LogP3.77
Rot. Bonds4

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

6-(2,6-difluorophenyl)-3-(4-methoxyphenyl)-N,N,4-trimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide (PubChem CID 42994866) has the molecular formula C21H21F2N3O2S and a molecular weight of 417.48 g/mol. Its IUPAC name is 6-(2,6-difluorophenyl)-3-(4-methoxyphenyl)-N,N,4-trimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide.

Molecular Properties

Compound Name6-(2,6-difluorophenyl)-3-(4-methoxyphenyl)-N,N,4-trimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
PubChem CID42994866
Molecular FormulaC21H21F2N3O2S
Molecular Weight417.48 g/mol
Exact Mass417.13
IUPAC Name6-(2,6-difluorophenyl)-3-(4-methoxyphenyl)-N,N,4-trimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
SMILESCOc1ccc(N2C(=S)NC(c3c(F)cccc3F)C(C(=O)N(C)C)=C2C)cc1
InChIInChI=1S/C21H21F2N3O2S/c1-12-17(20(27)25(2)3)19(18-15(22)6-5-7-16(18)23)24-21(29)26(12)13-8-10-14(28-4)11-9-13/h5-11,19H,1-4H3,(H,24,29)
InChIKeyBQISVQZGPJCMIT-UHFFFAOYSA-N
XLogP3.77
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.48
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (6R)-6-(2,6-difluorophenyl)-3-(4-methoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8650339
ethyl (6R)-6-(2,6-difluorophenyl)-3-(4-methoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8650259
6-(3-fluorophenyl)-N,N,4-trimethyl-3-(4-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
CID 17481344
methyl (6R)-6-(3,4-difluorophenyl)-3-(4-methoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8863593
2-methoxyethyl 6-(2,6-difluorophenyl)-3-(3,5-dimethylphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 42995957
6-(2,6-difluorophenyl)-3-(3-ethoxypropyl)-N,N,4-trimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
CID 43033621
N,N,4-trimethyl-6-(3-methylphenyl)-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
CID 46802451
methyl (6S)-3-(4-chlorophenyl)-6-(4-methoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 25354624
6-(4-fluorophenyl)-3-(4-methoxyphenyl)-4-methyl-N-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
CID 42994828
2-methoxyethyl (6S)-6-(2,6-difluorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 25483841
2-methoxyethyl 6-(2,6-difluorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 42914584
methyl (6S)-6-(2,6-difluorophenyl)-3-(2-methoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8650017

Frequently Asked Questions

What is the IUPAC name of 6-(2,6-difluorophenyl)-3-(4-methoxyphenyl)-N,N,4-trimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide?
The IUPAC name of 6-(2,6-difluorophenyl)-3-(4-methoxyphenyl)-N,N,4-trimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide (CID 42994866) is 6-(2,6-difluorophenyl)-3-(4-methoxyphenyl)-N,N,4-trimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide.
What is the SMILES notation for 6-(2,6-difluorophenyl)-3-(4-methoxyphenyl)-N,N,4-trimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide?
The canonical SMILES for 6-(2,6-difluorophenyl)-3-(4-methoxyphenyl)-N,N,4-trimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide is COc1ccc(N2C(=S)NC(c3c(F)cccc3F)C(C(=O)N(C)C)=C2C)cc1.
What is the InChIKey of 6-(2,6-difluorophenyl)-3-(4-methoxyphenyl)-N,N,4-trimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide?
The InChIKey is BQISVQZGPJCMIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N3O2S/c1-12-17(20(27)25(2)3)19(18-15(22)6-5-7-16(18)23)24-21(29)26(12)13-8-10-14(28-4)11-9-13/h5-11,19H,1-4H3,(H,24,29).
What are the key properties of 6-(2,6-difluorophenyl)-3-(4-methoxyphenyl)-N,N,4-trimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide?
6-(2,6-difluorophenyl)-3-(4-methoxyphenyl)-N,N,4-trimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide has a molecular weight of 417.48 g/mol, XLogP of 3.77, 4 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-(4-methoxyphenyl)-N,N,4-trimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide is sourced from PubChem (CID 42994866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).