2-[6-amino-1-(4-chlorophenyl)-4-oxopyrimidin-2-yl]sulfanyl-N-[3,5-bis(trifluoromethyl)phenyl]acetamide

C20H13ClF6N4O2S — CID 3636420

IUPAC2-[6-amino-1-(4-chlorophenyl)-4-oxopyrimidin-2-yl]sulfanyl-N-[3,5-bis(trifluoromethyl)phenyl]acetamide
SMILESNc1cc(=O)nc(SCC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1-c1ccc(Cl)cc1
InChIInChI=1S/C20H13ClF6N4O2S/c21-12-1-3-14(4-2-12)31-15(28)8-16(32)30-18(31)34-9-17(33)29-13-6-10(19(22,23)24)5-11(7-13)20(25,26)27/h1-8H,9,28H2,(H,29,33)
InChIKeyZTEYFXZVTXCCHN-UHFFFAOYSA-N
MW522.86 g/mol
LogP5.24
Rot. Bonds5

About 2-[6-amino-1-(4-chlorophenyl)-4-oxopyrimidin-2-yl]sulfanyl-N-[3,5-bis(trifluoromethyl)phenyl]acetamide

2-[6-amino-1-(4-chlorophenyl)-4-oxopyrimidin-2-yl]sulfanyl-N-[3,5-bis(trifluoromethyl)phenyl]acetamide (PubChem CID 3636420) has the molecular formula C20H13ClF6N4O2S and a molecular weight of 522.86 g/mol. Its IUPAC name is 2-[6-amino-1-(4-chlorophenyl)-4-oxopyrimidin-2-yl]sulfanyl-N-[3,5-bis(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[6-amino-1-(4-chlorophenyl)-4-oxopyrimidin-2-yl]sulfanyl-N-[3,5-bis(trifluoromethyl)phenyl]acetamide
PubChem CID3636420
Molecular FormulaC20H13ClF6N4O2S
Molecular Weight522.86 g/mol
Exact Mass522.04
IUPAC Name2-[6-amino-1-(4-chlorophenyl)-4-oxopyrimidin-2-yl]sulfanyl-N-[3,5-bis(trifluoromethyl)phenyl]acetamide
SMILESNc1cc(=O)nc(SCC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1-c1ccc(Cl)cc1
InChIInChI=1S/C20H13ClF6N4O2S/c21-12-1-3-14(4-2-12)31-15(28)8-16(32)30-18(31)34-9-17(33)29-13-6-10(19(22,23)24)5-11(7-13)20(25,26)27/h1-8H,9,28H2,(H,29,33)
InChIKeyZTEYFXZVTXCCHN-UHFFFAOYSA-N
XLogP5.24
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.86
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[6-amino-1-(4-chlorophenyl)-4-oxopyrimidin-2-yl]sulfanyl-N-(4-cyanophenyl)acetamide
CID 4058400
2-[6-amino-1-(4-chlorophenyl)-4-oxopyrimidin-2-yl]sulfanyl-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide
CID 5167969
2-[6-amino-1-(4-chlorophenyl)-4-oxopyrimidin-2-yl]sulfanyl-N-(4-morpholin-4-ylsulfonylphenyl)acetamide
CID 5071804
N-[3,5-bis(trifluoromethyl)phenyl]-2-[4-(4-chlorophenyl)-1-[3-(trifluoromethyl)phenyl]imidazol-2-yl]sulfanylacetamide
CID 3988066
benzyl 2-[6-amino-1-(4-chlorophenyl)-4-oxopyrimidin-2-yl]sulfanylacetate
CID 5004375
N-[3,5-bis(trifluoromethyl)phenyl]-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 5157462
6-amino-1-(4-chlorophenyl)-2-[(3,4-dichlorophenyl)methylsulfanyl]pyrimidin-4-one
CID 4277996
2-[[4-(4-chlorophenyl)-5-[(1R)-1-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 2121431
2-[5-(4-chlorophenyl)-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide
CID 2382640
2-[[4-(4-chlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 2048836
2-[[4-(4-chlorophenyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 2028490
N-[3,5-bis(trifluoromethyl)phenyl]-2-[[5-[(2,5-dichlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]sulfanyl]acetamide
CID 18871499

Frequently Asked Questions

What is the IUPAC name of 2-[6-amino-1-(4-chlorophenyl)-4-oxopyrimidin-2-yl]sulfanyl-N-[3,5-bis(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[6-amino-1-(4-chlorophenyl)-4-oxopyrimidin-2-yl]sulfanyl-N-[3,5-bis(trifluoromethyl)phenyl]acetamide (CID 3636420) is 2-[6-amino-1-(4-chlorophenyl)-4-oxopyrimidin-2-yl]sulfanyl-N-[3,5-bis(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[6-amino-1-(4-chlorophenyl)-4-oxopyrimidin-2-yl]sulfanyl-N-[3,5-bis(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[6-amino-1-(4-chlorophenyl)-4-oxopyrimidin-2-yl]sulfanyl-N-[3,5-bis(trifluoromethyl)phenyl]acetamide is Nc1cc(=O)nc(SCC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1-c1ccc(Cl)cc1.
What is the InChIKey of 2-[6-amino-1-(4-chlorophenyl)-4-oxopyrimidin-2-yl]sulfanyl-N-[3,5-bis(trifluoromethyl)phenyl]acetamide?
The InChIKey is ZTEYFXZVTXCCHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClF6N4O2S/c21-12-1-3-14(4-2-12)31-15(28)8-16(32)30-18(31)34-9-17(33)29-13-6-10(19(22,23)24)5-11(7-13)20(25,26)27/h1-8H,9,28H2,(H,29,33).
What are the key properties of 2-[6-amino-1-(4-chlorophenyl)-4-oxopyrimidin-2-yl]sulfanyl-N-[3,5-bis(trifluoromethyl)phenyl]acetamide?
2-[6-amino-1-(4-chlorophenyl)-4-oxopyrimidin-2-yl]sulfanyl-N-[3,5-bis(trifluoromethyl)phenyl]acetamide has a molecular weight of 522.86 g/mol, XLogP of 5.24, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-amino-1-(4-chlorophenyl)-4-oxopyrimidin-2-yl]sulfanyl-N-[3,5-bis(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 3636420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).