(4R)-4-[4-(diethylamino)phenyl]-1,3,6-trimethyl-2-sulfanylidene-N-[2-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxamide

C25H29F3N4OS — CID 2396466

IUPAC(4R)-4-[4-(diethylamino)phenyl]-1,3,6-trimethyl-2-sulfanylidene-N-[2-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxamide
SMILESCCN(CC)c1ccc([C@@H]2C(C(=O)Nc3ccccc3C(F)(F)F)=C(C)N(C)C(=S)N2C)cc1
InChIInChI=1S/C25H29F3N4OS/c1-6-32(7-2)18-14-12-17(13-15-18)22-21(16(3)30(4)24(34)31(22)5)23(33)29-20-11-9-8-10-19(20)25(26,27)28/h8-15,22H,6-7H2,1-5H3,(H,29,33)/t22-/m1/s1
InChIKeyCKFPVLHZQOMTRQ-JOCHJYFZSA-N
MW490.60 g/mol
LogP5.67
Rot. Bonds6

About (4R)-4-[4-(diethylamino)phenyl]-1,3,6-trimethyl-2-sulfanylidene-N-[2-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxamide

(4R)-4-[4-(diethylamino)phenyl]-1,3,6-trimethyl-2-sulfanylidene-N-[2-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxamide (PubChem CID 2396466) has the molecular formula C25H29F3N4OS and a molecular weight of 490.60 g/mol. Its IUPAC name is (4R)-4-[4-(diethylamino)phenyl]-1,3,6-trimethyl-2-sulfanylidene-N-[2-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxamide.

Molecular Properties

Compound Name(4R)-4-[4-(diethylamino)phenyl]-1,3,6-trimethyl-2-sulfanylidene-N-[2-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxamide
PubChem CID2396466
Molecular FormulaC25H29F3N4OS
Molecular Weight490.60 g/mol
Exact Mass490.20
IUPAC Name(4R)-4-[4-(diethylamino)phenyl]-1,3,6-trimethyl-2-sulfanylidene-N-[2-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxamide
SMILESCCN(CC)c1ccc([C@@H]2C(C(=O)Nc3ccccc3C(F)(F)F)=C(C)N(C)C(=S)N2C)cc1
InChIInChI=1S/C25H29F3N4OS/c1-6-32(7-2)18-14-12-17(13-15-18)22-21(16(3)30(4)24(34)31(22)5)23(33)29-20-11-9-8-10-19(20)25(26,27)28/h8-15,22H,6-7H2,1-5H3,(H,29,33)/t22-/m1/s1
InChIKeyCKFPVLHZQOMTRQ-JOCHJYFZSA-N
XLogP5.67
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.60
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(4S)-4-[4-(dimethylamino)phenyl]-1,3,6-trimethyl-N-phenyl-2-sulfanylidene-4H-pyrimidine-5-carboxamide
CID 2339381
4-(diethylamino)-N-methyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]benzamide
CID 9431728
methyl 3,4-dimethyl-2-sulfanylidene-6-[4-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 3946117
(6S)-6-(3-fluorophenyl)-3,4-dimethyl-2-oxo-N-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxamide
CID 9449376
(4R)-6-methyl-2-sulfanylidene-4-thiophen-3-yl-N-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 7815908
(6R)-3,4-dimethyl-N-(2-methylphenyl)-2-sulfanylidene-6-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxamide
CID 11922933
1-ethyl-1-phenyl-3-[2-(trifluoromethyl)phenyl]urea
CID 108887668
N,N'-bis[2-(trifluoromethyl)phenyl]oxamide
CID 3696493
5-(N-ethylanilino)-N-[2-(trifluoromethyl)phenyl]pyridine-2-carboxamide
CID 109198553
[5-(diethylamino)-2-(trifluoromethyl)phenyl]thiourea
CID 59626935
(4R)-4-(4-fluorophenyl)-6-methyl-2-oxo-N-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 7734081
2-[(1R,8R,9R)-8-[4-(diethylamino)phenyl]-11-(4-fluorophenyl)-5,10,12-trioxo-2,6-dithia-4,11-diazatricyclo[7.3.0.03,7]dodec-3(7)-en-4-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 19249802

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[4-(diethylamino)phenyl]-1,3,6-trimethyl-2-sulfanylidene-N-[2-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxamide?
The IUPAC name of (4R)-4-[4-(diethylamino)phenyl]-1,3,6-trimethyl-2-sulfanylidene-N-[2-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxamide (CID 2396466) is (4R)-4-[4-(diethylamino)phenyl]-1,3,6-trimethyl-2-sulfanylidene-N-[2-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxamide.
What is the SMILES notation for (4R)-4-[4-(diethylamino)phenyl]-1,3,6-trimethyl-2-sulfanylidene-N-[2-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxamide?
The canonical SMILES for (4R)-4-[4-(diethylamino)phenyl]-1,3,6-trimethyl-2-sulfanylidene-N-[2-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxamide is CCN(CC)c1ccc([C@@H]2C(C(=O)Nc3ccccc3C(F)(F)F)=C(C)N(C)C(=S)N2C)cc1.
What is the InChIKey of (4R)-4-[4-(diethylamino)phenyl]-1,3,6-trimethyl-2-sulfanylidene-N-[2-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxamide?
The InChIKey is CKFPVLHZQOMTRQ-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H29F3N4OS/c1-6-32(7-2)18-14-12-17(13-15-18)22-21(16(3)30(4)24(34)31(22)5)23(33)29-20-11-9-8-10-19(20)25(26,27)28/h8-15,22H,6-7H2,1-5H3,(H,29,33)/t22-/m1/s1.
What are the key properties of (4R)-4-[4-(diethylamino)phenyl]-1,3,6-trimethyl-2-sulfanylidene-N-[2-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxamide?
(4R)-4-[4-(diethylamino)phenyl]-1,3,6-trimethyl-2-sulfanylidene-N-[2-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxamide has a molecular weight of 490.60 g/mol, XLogP of 5.67, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[4-(diethylamino)phenyl]-1,3,6-trimethyl-2-sulfanylidene-N-[2-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxamide is sourced from PubChem (CID 2396466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).