3-cyclopropyl-6-[2-(difluoromethoxy)phenyl]-N,N,4-trimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide

C18H21F2N3O2S — CID 24502929

IUPAC3-cyclopropyl-6-[2-(difluoromethoxy)phenyl]-N,N,4-trimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
SMILESCC1=C(C(=O)N(C)C)C(c2ccccc2OC(F)F)NC(=S)N1C1CC1
InChIInChI=1S/C18H21F2N3O2S/c1-10-14(16(24)22(2)3)15(21-18(26)23(10)11-8-9-11)12-6-4-5-7-13(12)25-17(19)20/h4-7,11,15,17H,8-9H2,1-3H3,(H,21,26)
InChIKeyOPTIUSKJLLNEGN-UHFFFAOYSA-N
MW381.45 g/mol
LogP3.04
Rot. Bonds5

About 3-cyclopropyl-6-[2-(difluoromethoxy)phenyl]-N,N,4-trimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide

3-cyclopropyl-6-[2-(difluoromethoxy)phenyl]-N,N,4-trimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide (PubChem CID 24502929) has the molecular formula C18H21F2N3O2S and a molecular weight of 381.45 g/mol. Its IUPAC name is 3-cyclopropyl-6-[2-(difluoromethoxy)phenyl]-N,N,4-trimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide.

Molecular Properties

Compound Name3-cyclopropyl-6-[2-(difluoromethoxy)phenyl]-N,N,4-trimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
PubChem CID24502929
Molecular FormulaC18H21F2N3O2S
Molecular Weight381.45 g/mol
Exact Mass381.13
IUPAC Name3-cyclopropyl-6-[2-(difluoromethoxy)phenyl]-N,N,4-trimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
SMILESCC1=C(C(=O)N(C)C)C(c2ccccc2OC(F)F)NC(=S)N1C1CC1
InChIInChI=1S/C18H21F2N3O2S/c1-10-14(16(24)22(2)3)15(21-18(26)23(10)11-8-9-11)12-6-4-5-7-13(12)25-17(19)20/h4-7,11,15,17H,8-9H2,1-3H3,(H,21,26)
InChIKeyOPTIUSKJLLNEGN-UHFFFAOYSA-N
XLogP3.04
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.45
LogP ≤ 53.04
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

3-cyclopropyl-6-[2-(difluoromethoxy)phenyl]-4-methyl-N-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
CID 24502903
(6R)-3-cyclopropyl-N,N,4-trimethyl-6-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
CID 94441015
3-cyclopropyl-6-[2-(difluoromethoxy)phenyl]-N-(2,5-dimethoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
CID 24502956
2-methoxyethyl (6R)-3-cyclopropyl-6-[2-(difluoromethoxy)phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 8651193
(6S)-3-cyclopropyl-6-(3,4-dimethylphenyl)-N,N,4-trimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
CID 99812296
6-(4-chlorophenyl)-3-cyclopropyl-N,N,4-trimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
CID 24502927
ethyl (6S)-6-[2-(difluoromethoxy)phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 2386551
methyl (6S)-6-[2-(difluoromethoxy)phenyl]-3-[(2S)-1-methoxypropan-2-yl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 9449520
2-methoxyethyl (6S)-6-[2-(difluoromethoxy)phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 9449006
methyl (6R)-3-cyclopropyl-4-methyl-2-sulfanylidene-6-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 9087103
3-cyclopropyl-6-(3-ethoxy-4-hydroxyphenyl)-N,N,4-trimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
CID 24615426
methyl (6S)-6-[2-(difluoromethoxy)phenyl]-3-(3-ethoxypropyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8947585

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-6-[2-(difluoromethoxy)phenyl]-N,N,4-trimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide?
The IUPAC name of 3-cyclopropyl-6-[2-(difluoromethoxy)phenyl]-N,N,4-trimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide (CID 24502929) is 3-cyclopropyl-6-[2-(difluoromethoxy)phenyl]-N,N,4-trimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide.
What is the SMILES notation for 3-cyclopropyl-6-[2-(difluoromethoxy)phenyl]-N,N,4-trimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide?
The canonical SMILES for 3-cyclopropyl-6-[2-(difluoromethoxy)phenyl]-N,N,4-trimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide is CC1=C(C(=O)N(C)C)C(c2ccccc2OC(F)F)NC(=S)N1C1CC1.
What is the InChIKey of 3-cyclopropyl-6-[2-(difluoromethoxy)phenyl]-N,N,4-trimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide?
The InChIKey is OPTIUSKJLLNEGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F2N3O2S/c1-10-14(16(24)22(2)3)15(21-18(26)23(10)11-8-9-11)12-6-4-5-7-13(12)25-17(19)20/h4-7,11,15,17H,8-9H2,1-3H3,(H,21,26).
What are the key properties of 3-cyclopropyl-6-[2-(difluoromethoxy)phenyl]-N,N,4-trimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide?
3-cyclopropyl-6-[2-(difluoromethoxy)phenyl]-N,N,4-trimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide has a molecular weight of 381.45 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-6-[2-(difluoromethoxy)phenyl]-N,N,4-trimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide is sourced from PubChem (CID 24502929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).