N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-methylacetamide

C20H17ClF3N5O3S — CID 2468387

IUPACN-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-methylacetamide
SMILESCN(C(=O)CSc1ncc(C(F)(F)F)cc1Cl)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C20H17ClF3N5O3S/c1-28(14(30)10-33-18-13(21)7-12(8-26-18)20(22,23)24)15-16(25)29(19(32)27-17(15)31)9-11-5-3-2-4-6-11/h2-8H,9-10,25H2,1H3,(H,27,31,32)
InChIKeyXFYXJVNSMDIPTN-UHFFFAOYSA-N
MW499.90 g/mol
LogP2.99
Rot. Bonds6

About N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-methylacetamide

N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-methylacetamide (PubChem CID 2468387) has the molecular formula C20H17ClF3N5O3S and a molecular weight of 499.90 g/mol. Its IUPAC name is N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-methylacetamide.

Molecular Properties

Compound NameN-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-methylacetamide
PubChem CID2468387
Molecular FormulaC20H17ClF3N5O3S
Molecular Weight499.90 g/mol
Exact Mass499.07
IUPAC NameN-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-methylacetamide
SMILESCN(C(=O)CSc1ncc(C(F)(F)F)cc1Cl)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C20H17ClF3N5O3S/c1-28(14(30)10-33-18-13(21)7-12(8-26-18)20(22,23)24)15-16(25)29(19(32)27-17(15)31)9-11-5-3-2-4-6-11/h2-8H,9-10,25H2,1H3,(H,27,31,32)
InChIKeyXFYXJVNSMDIPTN-UHFFFAOYSA-N
XLogP2.99
TPSA114.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.90
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Launch Full Analysis

Related Compounds

2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide
CID 2484257
2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(methylcarbamoyl)acetamide
CID 2484295
N-(tert-butylcarbamoyl)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
CID 3997484
1-[2-[[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]imidazolidin-2-one
CID 8002417
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(2-methoxyethyl)acetamide
CID 2418741
2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(propylcarbamoyl)acetamide
CID 2484307
6-Amino-5-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]-1-propylpyrimidine-2,4-dione
CID 2507245
N-carbamoyl-2-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]sulfanylpropanamide
CID 3905338
2-[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]-methylamino]-N-(4-methylphenyl)acetamide
CID 4967439
N-(2-chlorophenyl)-2-[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]-methylamino]acetamide
CID 2107692
4-[2-[[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one
CID 3663657
2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(ethylcarbamoyl)propanamide
CID 16196898

Frequently Asked Questions

What is the IUPAC name of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-methylacetamide?
The IUPAC name of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-methylacetamide (CID 2468387) is N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-methylacetamide.
What is the SMILES notation for N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-methylacetamide?
The canonical SMILES for N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-methylacetamide is CN(C(=O)CSc1ncc(C(F)(F)F)cc1Cl)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O.
What is the InChIKey of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-methylacetamide?
The InChIKey is XFYXJVNSMDIPTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF3N5O3S/c1-28(14(30)10-33-18-13(21)7-12(8-26-18)20(22,23)24)15-16(25)29(19(32)27-17(15)31)9-11-5-3-2-4-6-11/h2-8H,9-10,25H2,1H3,(H,27,31,32).
What are the key properties of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-methylacetamide?
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-methylacetamide has a molecular weight of 499.90 g/mol, XLogP of 2.99, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-methylacetamide is sourced from PubChem (CID 2468387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).