(6S)-6-(3-fluorophenyl)-N-(2-methoxyphenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide

C20H20FN3O2S — CID 8650830

IUPAC(6S)-6-(3-fluorophenyl)-N-(2-methoxyphenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
SMILESCOc1ccccc1NC(=O)C1=C(C)N(C)C(=S)N[C@H]1c1cccc(F)c1
InChIInChI=1S/C20H20FN3O2S/c1-12-17(19(25)22-15-9-4-5-10-16(15)26-3)18(23-20(27)24(12)2)13-7-6-8-14(21)11-13/h4-11,18H,1-3H3,(H,22,25)(H,23,27)/t18-/m0/s1
InChIKeyFMZYFYVJAIWTSV-SFHVURJKSA-N
MW385.46 g/mol
LogP3.61
Rot. Bonds4

About (6S)-6-(3-fluorophenyl)-N-(2-methoxyphenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide

(6S)-6-(3-fluorophenyl)-N-(2-methoxyphenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide (PubChem CID 8650830) has the molecular formula C20H20FN3O2S and a molecular weight of 385.46 g/mol. Its IUPAC name is (6S)-6-(3-fluorophenyl)-N-(2-methoxyphenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide.

Molecular Properties

Compound Name(6S)-6-(3-fluorophenyl)-N-(2-methoxyphenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
PubChem CID8650830
Molecular FormulaC20H20FN3O2S
Molecular Weight385.46 g/mol
Exact Mass385.13
IUPAC Name(6S)-6-(3-fluorophenyl)-N-(2-methoxyphenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
SMILESCOc1ccccc1NC(=O)C1=C(C)N(C)C(=S)N[C@H]1c1cccc(F)c1
InChIInChI=1S/C20H20FN3O2S/c1-12-17(19(25)22-15-9-4-5-10-16(15)26-3)18(23-20(27)24(12)2)13-7-6-8-14(21)11-13/h4-11,18H,1-3H3,(H,22,25)(H,23,27)/t18-/m0/s1
InChIKeyFMZYFYVJAIWTSV-SFHVURJKSA-N
XLogP3.61
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 53.61
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

(6R)-6-(3-fluorophenyl)-N-(2-methoxyphenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
CID 8650834
(6R)-N-(2-methoxyphenyl)-3,4-dimethyl-2-sulfanylidene-6-thiophen-2-yl-1,6-dihydropyrimidine-5-carboxamide
CID 30201744
6-(4-fluorophenyl)-3,4-dimethyl-N-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
CID 19256457
(6S)-6-(3-fluorophenyl)-3,4-dimethyl-2-oxo-N-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxamide
CID 9449376
ethyl 6-(3-fluorophenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 19256451
(4S)-N-(2,4-dimethoxyphenyl)-4-(3-fluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1263715
N-(2,5-dimethoxyphenyl)-4-(3-fluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2975966
2-methoxyethyl (6S)-6-[3-[(3-fluorophenyl)carbamoylamino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 92518054
N-(2,4-dimethoxyphenyl)-6-(4-fluorophenyl)-4-methyl-3-(3-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
CID 42994792
4-(3-chlorophenyl)-N-(2-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2879600
(6R)-6-(2,4-difluorophenyl)-N-(2-methoxyphenyl)-4-methyl-2-oxo-3-propan-2-yl-1,6-dihydropyrimidine-5-carboxamide
CID 9449209
(6R)-3,4-dimethyl-N-(2-methylphenyl)-2-sulfanylidene-6-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxamide
CID 11922933

Frequently Asked Questions

What is the IUPAC name of (6S)-6-(3-fluorophenyl)-N-(2-methoxyphenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide?
The IUPAC name of (6S)-6-(3-fluorophenyl)-N-(2-methoxyphenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide (CID 8650830) is (6S)-6-(3-fluorophenyl)-N-(2-methoxyphenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide.
What is the SMILES notation for (6S)-6-(3-fluorophenyl)-N-(2-methoxyphenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide?
The canonical SMILES for (6S)-6-(3-fluorophenyl)-N-(2-methoxyphenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide is COc1ccccc1NC(=O)C1=C(C)N(C)C(=S)N[C@H]1c1cccc(F)c1.
What is the InChIKey of (6S)-6-(3-fluorophenyl)-N-(2-methoxyphenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide?
The InChIKey is FMZYFYVJAIWTSV-SFHVURJKSA-N. The full InChI is InChI=1S/C20H20FN3O2S/c1-12-17(19(25)22-15-9-4-5-10-16(15)26-3)18(23-20(27)24(12)2)13-7-6-8-14(21)11-13/h4-11,18H,1-3H3,(H,22,25)(H,23,27)/t18-/m0/s1.
What are the key properties of (6S)-6-(3-fluorophenyl)-N-(2-methoxyphenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide?
(6S)-6-(3-fluorophenyl)-N-(2-methoxyphenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide has a molecular weight of 385.46 g/mol, XLogP of 3.61, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-(3-fluorophenyl)-N-(2-methoxyphenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide is sourced from PubChem (CID 8650830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).