N-(furan-2-ylmethyl)-2-methylsulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxamide

C12H10F3N3O2S — CID 20913721

IUPACN-(furan-2-ylmethyl)-2-methylsulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxamide
SMILESCSc1ncc(C(=O)NCc2ccco2)c(C(F)(F)F)n1
InChIInChI=1S/C12H10F3N3O2S/c1-21-11-17-6-8(9(18-11)12(13,14)15)10(19)16-5-7-3-2-4-20-7/h2-4,6H,5H2,1H3,(H,16,19)
InChIKeyTXADCMFRLPHZNV-UHFFFAOYSA-N
MW317.29 g/mol
LogP2.74
Rot. Bonds4

About N-(furan-2-ylmethyl)-2-methylsulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxamide

N-(furan-2-ylmethyl)-2-methylsulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxamide (PubChem CID 20913721) has the molecular formula C12H10F3N3O2S and a molecular weight of 317.29 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-2-methylsulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-2-methylsulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxamide
PubChem CID20913721
Molecular FormulaC12H10F3N3O2S
Molecular Weight317.29 g/mol
Exact Mass317.04
IUPAC NameN-(furan-2-ylmethyl)-2-methylsulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxamide
SMILESCSc1ncc(C(=O)NCc2ccco2)c(C(F)(F)F)n1
InChIInChI=1S/C12H10F3N3O2S/c1-21-11-17-6-8(9(18-11)12(13,14)15)10(19)16-5-7-3-2-4-20-7/h2-4,6H,5H2,1H3,(H,16,19)
InChIKeyTXADCMFRLPHZNV-UHFFFAOYSA-N
XLogP2.74
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.29
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-chloro-N-(furan-2-ylmethyl)-2-methylsulfanylpyrimidine-4-carboxamide
CID 6463310
N-(2-ethyl-6-methylphenyl)-2-methylsulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxamide
CID 20913742
1-chloro-N-(furan-2-ylmethyl)isoquinoline-4-carboxamide
CID 106765838
N-(furan-2-ylmethyl)-2-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
CID 31848498
4-amino-2-(furan-2-yl)-N-(furan-2-ylmethyl)pyrimidine-5-carboxamide
CID 83567625
N-(furan-2-ylmethyl)-2-methylfuran-3-carboxamide
CID 845080
4-(dimethylamino)-N-(furan-2-ylmethyl)-2-phenylpyrimidine-5-carboxamide
CID 42670141
5-chloro-N-(furan-2-ylmethyl)-2-(methylamino)pyridine-4-carboxamide
CID 114921720
N-(furan-2-ylmethyl)-2,4,5-trimethylbenzamide
CID 95970655
2-[[4,6-bis[[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl]-1,3,5-triazin-2-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide
CID 3116887
N-(furan-2-ylmethyl)-5-methyl-1,3-thiazole-2-carboxamide
CID 70669405
2-fluoro-N-(furan-2-ylmethyl)-6-hydroxybenzamide
CID 104916403

Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-2-methylsulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxamide?
The IUPAC name of N-(furan-2-ylmethyl)-2-methylsulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxamide (CID 20913721) is N-(furan-2-ylmethyl)-2-methylsulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxamide.
What is the SMILES notation for N-(furan-2-ylmethyl)-2-methylsulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxamide?
The canonical SMILES for N-(furan-2-ylmethyl)-2-methylsulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxamide is CSc1ncc(C(=O)NCc2ccco2)c(C(F)(F)F)n1.
What is the InChIKey of N-(furan-2-ylmethyl)-2-methylsulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxamide?
The InChIKey is TXADCMFRLPHZNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N3O2S/c1-21-11-17-6-8(9(18-11)12(13,14)15)10(19)16-5-7-3-2-4-20-7/h2-4,6H,5H2,1H3,(H,16,19).
What are the key properties of N-(furan-2-ylmethyl)-2-methylsulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxamide?
N-(furan-2-ylmethyl)-2-methylsulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxamide has a molecular weight of 317.29 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-2-methylsulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 20913721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).