3-benzyl-6-(2-fluorophenyl)-N,N,4-trimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide

C21H22FN3OS — CID 4969112

IUPAC3-benzyl-6-(2-fluorophenyl)-N,N,4-trimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
SMILESCC1=C(C(=O)N(C)C)C(c2ccccc2F)NC(=S)N1Cc1ccccc1
InChIInChI=1S/C21H22FN3OS/c1-14-18(20(26)24(2)3)19(16-11-7-8-12-17(16)22)23-21(27)25(14)13-15-9-5-4-6-10-15/h4-12,19H,13H2,1-3H3,(H,23,27)
InChIKeyGOBYDFSKASFFIU-UHFFFAOYSA-N
MW383.49 g/mol
LogP3.62
Rot. Bonds4

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

3-benzyl-6-(2-fluorophenyl)-N,N,4-trimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide (PubChem CID 4969112) has the molecular formula C21H22FN3OS and a molecular weight of 383.49 g/mol. Its IUPAC name is 3-benzyl-6-(2-fluorophenyl)-N,N,4-trimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide.

Molecular Properties

Compound Name3-benzyl-6-(2-fluorophenyl)-N,N,4-trimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
PubChem CID4969112
Molecular FormulaC21H22FN3OS
Molecular Weight383.49 g/mol
Exact Mass383.15
IUPAC Name3-benzyl-6-(2-fluorophenyl)-N,N,4-trimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
SMILESCC1=C(C(=O)N(C)C)C(c2ccccc2F)NC(=S)N1Cc1ccccc1
InChIInChI=1S/C21H22FN3OS/c1-14-18(20(26)24(2)3)19(16-11-7-8-12-17(16)22)23-21(27)25(14)13-15-9-5-4-6-10-15/h4-12,19H,13H2,1-3H3,(H,23,27)
InChIKeyGOBYDFSKASFFIU-UHFFFAOYSA-N
XLogP3.62
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-methoxyethyl 3-benzyl-6-(2-fluorophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 3423903
propan-2-yl (6R)-3-benzyl-6-(2-fluorophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 2304044
6-(2,6-difluorophenyl)-3-(3-ethoxypropyl)-N,N,4-trimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
CID 43033621
methyl 3-[(4-chlorophenyl)methyl]-4-methyl-6-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 56588733
(6S)-N,N,4-trimethyl-3-phenyl-2-sulfanylidene-6-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxamide
CID 8727729
N,N,3,4-tetramethyl-6-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
CID 18079465
ethyl (6S)-3-benzyl-6-(4-methoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 2363809
(6R)-3-cyclopropyl-N,N,4-trimethyl-6-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
CID 94441015
(6R)-3-benzyl-6-(2-fluorophenyl)-4-methyl-5-nitro-1,6-dihydropyrimidin-2-one
CID 2304039
1-[3-[(4-bromophenyl)methyl]-6-(3-fluorophenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone
CID 56588743
3-cyclopropyl-6-[2-(difluoromethoxy)phenyl]-N,N,4-trimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
CID 24502929
(6S)-5-acetyl-3-benzyl-6-(2-chlorophenyl)-4-methyl-1,6-dihydropyrimidin-2-one
CID 6990709

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-6-(2-fluorophenyl)-N,N,4-trimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide?
The IUPAC name of 3-benzyl-6-(2-fluorophenyl)-N,N,4-trimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide (CID 4969112) is 3-benzyl-6-(2-fluorophenyl)-N,N,4-trimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide.
What is the SMILES notation for 3-benzyl-6-(2-fluorophenyl)-N,N,4-trimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide?
The canonical SMILES for 3-benzyl-6-(2-fluorophenyl)-N,N,4-trimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide is CC1=C(C(=O)N(C)C)C(c2ccccc2F)NC(=S)N1Cc1ccccc1.
What is the InChIKey of 3-benzyl-6-(2-fluorophenyl)-N,N,4-trimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide?
The InChIKey is GOBYDFSKASFFIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3OS/c1-14-18(20(26)24(2)3)19(16-11-7-8-12-17(16)22)23-21(27)25(14)13-15-9-5-4-6-10-15/h4-12,19H,13H2,1-3H3,(H,23,27).
What are the key properties of 3-benzyl-6-(2-fluorophenyl)-N,N,4-trimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide?
3-benzyl-6-(2-fluorophenyl)-N,N,4-trimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide has a molecular weight of 383.49 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-6-(2-fluorophenyl)-N,N,4-trimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide is sourced from PubChem (CID 4969112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).