(6R)-6-[4-(difluoromethoxy)-3-methoxyphenyl]-N,N-diethyl-4-methyl-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide

C24H27F2N3O3S — CID 39902528

IUPAC(6R)-6-[4-(difluoromethoxy)-3-methoxyphenyl]-N,N-diethyl-4-methyl-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
SMILESCCN(CC)C(=O)C1=C(C)N(c2ccccc2)C(=S)N[C@@H]1c1ccc(OC(F)F)c(OC)c1
InChIInChI=1S/C24H27F2N3O3S/c1-5-28(6-2)22(30)20-15(3)29(17-10-8-7-9-11-17)24(33)27-21(20)16-12-13-18(32-23(25)26)19(14-16)31-4/h7-14,21,23H,5-6H2,1-4H3,(H,27,33)/t21-/m1/s1
InChIKeyHNFNJGCSGCXJQU-OAQYLSRUSA-N
MW475.56 g/mol
LogP4.87
Rot. Bonds8

About (6R)-6-[4-(difluoromethoxy)-3-methoxyphenyl]-N,N-diethyl-4-methyl-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide

(6R)-6-[4-(difluoromethoxy)-3-methoxyphenyl]-N,N-diethyl-4-methyl-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide (PubChem CID 39902528) has the molecular formula C24H27F2N3O3S and a molecular weight of 475.56 g/mol. Its IUPAC name is (6R)-6-[4-(difluoromethoxy)-3-methoxyphenyl]-N,N-diethyl-4-methyl-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide.

Molecular Properties

Compound Name(6R)-6-[4-(difluoromethoxy)-3-methoxyphenyl]-N,N-diethyl-4-methyl-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
PubChem CID39902528
Molecular FormulaC24H27F2N3O3S
Molecular Weight475.56 g/mol
Exact Mass475.17
IUPAC Name(6R)-6-[4-(difluoromethoxy)-3-methoxyphenyl]-N,N-diethyl-4-methyl-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
SMILESCCN(CC)C(=O)C1=C(C)N(c2ccccc2)C(=S)N[C@@H]1c1ccc(OC(F)F)c(OC)c1
InChIInChI=1S/C24H27F2N3O3S/c1-5-28(6-2)22(30)20-15(3)29(17-10-8-7-9-11-17)24(33)27-21(20)16-12-13-18(32-23(25)26)19(14-16)31-4/h7-14,21,23H,5-6H2,1-4H3,(H,27,33)/t21-/m1/s1
InChIKeyHNFNJGCSGCXJQU-OAQYLSRUSA-N
XLogP4.87
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.56
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-(3-ethoxy-4-methoxyphenyl)-N,N-diethyl-4-methyl-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
CID 4831371
(6S)-6-[4-(difluoromethoxy)-3-methoxyphenyl]-N,N,4-trimethyl-3-(3-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
CID 25357034
methyl (6S)-6-[4-(difluoromethoxy)-3-methoxyphenyl]-4-methyl-3-(3-methylphenyl)-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 25354816
methyl (6R)-6-[4-(difluoromethoxy)-3-methoxyphenyl]-3-(4-methoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 25352996
(6R)-N,N-diethyl-3-(2-methoxyphenyl)-4-methyl-6-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
CID 11930637
methyl (6S)-6-[4-(difluoromethoxy)phenyl]-4-methyl-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 2426954
methyl 6-(3-ethoxy-4-hydroxyphenyl)-4-methyl-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 24615193
ethyl (6R)-3-cyclopropyl-6-[3-(difluoromethoxy)-4-methoxyphenyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 9087083
methyl 6-[3-(difluoromethoxy)-4-methoxyphenyl]-3-(2,5-dimethylphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 24502474
[(6R)-6-[4-(difluoromethoxy)phenyl]-4-methyl-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]-morpholin-4-ylmethanone
CID 2382508
methyl (6S)-6-[4-(difluoromethoxy)-3-methoxyphenyl]-3-(2-methoxyethyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 30925314
2-methoxyethyl (6S)-6-[3-(difluoromethoxy)-4-methoxyphenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8864503

Frequently Asked Questions

What is the IUPAC name of (6R)-6-[4-(difluoromethoxy)-3-methoxyphenyl]-N,N-diethyl-4-methyl-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide?
The IUPAC name of (6R)-6-[4-(difluoromethoxy)-3-methoxyphenyl]-N,N-diethyl-4-methyl-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide (CID 39902528) is (6R)-6-[4-(difluoromethoxy)-3-methoxyphenyl]-N,N-diethyl-4-methyl-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide.
What is the SMILES notation for (6R)-6-[4-(difluoromethoxy)-3-methoxyphenyl]-N,N-diethyl-4-methyl-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide?
The canonical SMILES for (6R)-6-[4-(difluoromethoxy)-3-methoxyphenyl]-N,N-diethyl-4-methyl-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide is CCN(CC)C(=O)C1=C(C)N(c2ccccc2)C(=S)N[C@@H]1c1ccc(OC(F)F)c(OC)c1.
What is the InChIKey of (6R)-6-[4-(difluoromethoxy)-3-methoxyphenyl]-N,N-diethyl-4-methyl-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide?
The InChIKey is HNFNJGCSGCXJQU-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H27F2N3O3S/c1-5-28(6-2)22(30)20-15(3)29(17-10-8-7-9-11-17)24(33)27-21(20)16-12-13-18(32-23(25)26)19(14-16)31-4/h7-14,21,23H,5-6H2,1-4H3,(H,27,33)/t21-/m1/s1.
What are the key properties of (6R)-6-[4-(difluoromethoxy)-3-methoxyphenyl]-N,N-diethyl-4-methyl-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide?
(6R)-6-[4-(difluoromethoxy)-3-methoxyphenyl]-N,N-diethyl-4-methyl-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide has a molecular weight of 475.56 g/mol, XLogP of 4.87, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-[4-(difluoromethoxy)-3-methoxyphenyl]-N,N-diethyl-4-methyl-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide is sourced from PubChem (CID 39902528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).