2-cyclopropylsulfanyl-4-pyrrolidin-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide

C20H21F3N4OS — CID 10202443

IUPAC2-cyclopropylsulfanyl-4-pyrrolidin-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide
SMILESO=C(NCc1ccc(C(F)(F)F)cc1)c1cnc(SC2CC2)nc1N1CCCC1
InChIInChI=1S/C20H21F3N4OS/c21-20(22,23)14-5-3-13(4-6-14)11-24-18(28)16-12-25-19(29-15-7-8-15)26-17(16)27-9-1-2-10-27/h3-6,12,15H,1-2,7-11H2,(H,24,28)
InChIKeyYHFKBIVMCNCLIJ-UHFFFAOYSA-N
MW422.48 g/mol
LogP4.28
Rot. Bonds6

About 2-cyclopropylsulfanyl-4-pyrrolidin-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide

2-cyclopropylsulfanyl-4-pyrrolidin-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide (PubChem CID 10202443) has the molecular formula C20H21F3N4OS and a molecular weight of 422.48 g/mol. Its IUPAC name is 2-cyclopropylsulfanyl-4-pyrrolidin-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-cyclopropylsulfanyl-4-pyrrolidin-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide
PubChem CID10202443
Molecular FormulaC20H21F3N4OS
Molecular Weight422.48 g/mol
Exact Mass422.14
IUPAC Name2-cyclopropylsulfanyl-4-pyrrolidin-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide
SMILESO=C(NCc1ccc(C(F)(F)F)cc1)c1cnc(SC2CC2)nc1N1CCCC1
InChIInChI=1S/C20H21F3N4OS/c21-20(22,23)14-5-3-13(4-6-14)11-24-18(28)16-12-25-19(29-15-7-8-15)26-17(16)27-9-1-2-10-27/h3-6,12,15H,1-2,7-11H2,(H,24,28)
InChIKeyYHFKBIVMCNCLIJ-UHFFFAOYSA-N
XLogP4.28
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2,5-bis(fluoranyl)phenyl]methylamino]-4-(cyclopentylamino)-N-[3-(2-oxidanylidenepyrrolidin-1-yl)propyl]pyrimidine-5-carboxamide
CID 155908704
2-cyano-N-[[4-(trifluoromethyl)phenyl]methyl]-4-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-5-carboxamide
CID 57334591
N-benzyl-4-(2-methylpropylamino)-2-[2-(1-methylpyrrolidin-2-yl)ethylamino]pyrimidine-5-carboxamide
CID 45488378
N-benzyl-4-(cyclohexylmethylamino)-2-(3-pyrrolidin-1-ylpropylamino)pyrimidine-5-carboxamide
CID 45488383
4-(2-methylpropylamino)-N-(2-phenylethyl)-2-(3-pyrrolidin-1-ylpropylamino)pyrimidine-5-carboxamide
CID 45488384
N-benzyl-4-(cyclopentylamino)-2-[2-(1-methylpyrrolidin-2-yl)ethylamino]pyrimidine-5-carboxamide
CID 45488387
N-benzyl-4-(2-phenylethylamino)-2-(3-pyrrolidin-1-ylpropylamino)pyrimidine-5-carboxamide
CID 45488388
N-benzyl-4-(2-methylpropylamino)-2-(3-pyrrolidin-1-ylpropylamino)pyrimidine-5-carboxamide
CID 45488469
7-(Methylthio)-2-phenylpyrimido(4,5-d)pyrimidin-4(3H)-one
CID 135406757
4-(cyclopentylamino)-N-[3-(2-oxopyrrolidin-1-yl)propyl]-2-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidine-5-carboxamide
CID 71552867
N-[(2-fluorophenyl)methyl]-2-pyrrolidin-1-ylpyrimidine-5-carboxamide
CID 20959366
2-(4-fluorophenyl)-N-(2-methylpropyl)-4-pyrrolidin-1-ylpyrimidine-5-carboxamide
CID 42673820

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropylsulfanyl-4-pyrrolidin-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide?
The IUPAC name of 2-cyclopropylsulfanyl-4-pyrrolidin-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide (CID 10202443) is 2-cyclopropylsulfanyl-4-pyrrolidin-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-cyclopropylsulfanyl-4-pyrrolidin-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide?
The canonical SMILES for 2-cyclopropylsulfanyl-4-pyrrolidin-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide is O=C(NCc1ccc(C(F)(F)F)cc1)c1cnc(SC2CC2)nc1N1CCCC1.
What is the InChIKey of 2-cyclopropylsulfanyl-4-pyrrolidin-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide?
The InChIKey is YHFKBIVMCNCLIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N4OS/c21-20(22,23)14-5-3-13(4-6-14)11-24-18(28)16-12-25-19(29-15-7-8-15)26-17(16)27-9-1-2-10-27/h3-6,12,15H,1-2,7-11H2,(H,24,28).
What are the key properties of 2-cyclopropylsulfanyl-4-pyrrolidin-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide?
2-cyclopropylsulfanyl-4-pyrrolidin-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide has a molecular weight of 422.48 g/mol, XLogP of 4.28, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropylsulfanyl-4-pyrrolidin-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 10202443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).