2-(4-amino-5-cyanopyrimidin-2-yl)sulfanyl-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]acetamide

C16H15F2N5O3S — CID 8809313

IUPAC2-(4-amino-5-cyanopyrimidin-2-yl)sulfanyl-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]acetamide
SMILESCOc1cc(CNC(=O)CSc2ncc(C#N)c(N)n2)ccc1OC(F)F
InChIInChI=1S/C16H15F2N5O3S/c1-25-12-4-9(2-3-11(12)26-15(17)18)6-21-13(24)8-27-16-22-7-10(5-19)14(20)23-16/h2-4,7,15H,6,8H2,1H3,(H,21,24)(H2,20,22,23)
InChIKeyANKOXBNVJKTRBB-UHFFFAOYSA-N
MW395.39 g/mol
LogP1.95
Rot. Bonds8

About 2-(4-amino-5-cyanopyrimidin-2-yl)sulfanyl-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]acetamide

2-(4-amino-5-cyanopyrimidin-2-yl)sulfanyl-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]acetamide (PubChem CID 8809313) has the molecular formula C16H15F2N5O3S and a molecular weight of 395.39 g/mol. Its IUPAC name is 2-(4-amino-5-cyanopyrimidin-2-yl)sulfanyl-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]acetamide.

Molecular Properties

Compound Name2-(4-amino-5-cyanopyrimidin-2-yl)sulfanyl-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]acetamide
PubChem CID8809313
Molecular FormulaC16H15F2N5O3S
Molecular Weight395.39 g/mol
Exact Mass395.09
IUPAC Name2-(4-amino-5-cyanopyrimidin-2-yl)sulfanyl-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]acetamide
SMILESCOc1cc(CNC(=O)CSc2ncc(C#N)c(N)n2)ccc1OC(F)F
InChIInChI=1S/C16H15F2N5O3S/c1-25-12-4-9(2-3-11(12)26-15(17)18)6-21-13(24)8-27-16-22-7-10(5-19)14(20)23-16/h2-4,7,15H,6,8H2,1H3,(H,21,24)(H2,20,22,23)
InChIKeyANKOXBNVJKTRBB-UHFFFAOYSA-N
XLogP1.95
TPSA123.15 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.39
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-(4-amino-5-cyanopyrimidin-2-yl)sulfanyl-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]acetamide with MolForge

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Related Compounds

4-amino-2-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]sulfanylpyrimidine-5-carbonitrile
CID 38966057
2-(2-cyanophenoxy)-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]acetamide
CID 9261449
N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-2-(1-methylimidazol-2-yl)sulfanylacetamide
CID 9200898
4-(difluoromethoxy)-N-[2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylamino]-2-oxoethyl]-3-methoxybenzamide
CID 31553535
N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-2-(1-propan-2-yltetrazol-5-yl)sulfanylacetamide
CID 38132443
N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3,4,5-trimethoxybenzamide
CID 34626354
2-[(4-chlorophenyl)methylsulfanyl]-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]acetamide
CID 26553804
N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135717650
N-[2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylamino]-2-oxoethyl]benzamide
CID 40716159
4-(difluoromethoxy)-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-ethoxybenzamide
CID 9261772
N-[2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylamino]-2-oxoethyl]-4-fluorobenzamide
CID 17480128
N-benzyl-2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylsulfanyl]acetamide
CID 8969520

Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-5-cyanopyrimidin-2-yl)sulfanyl-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]acetamide?
The IUPAC name of 2-(4-amino-5-cyanopyrimidin-2-yl)sulfanyl-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]acetamide (CID 8809313) is 2-(4-amino-5-cyanopyrimidin-2-yl)sulfanyl-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]acetamide.
What is the SMILES notation for 2-(4-amino-5-cyanopyrimidin-2-yl)sulfanyl-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]acetamide?
The canonical SMILES for 2-(4-amino-5-cyanopyrimidin-2-yl)sulfanyl-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]acetamide is COc1cc(CNC(=O)CSc2ncc(C#N)c(N)n2)ccc1OC(F)F.
What is the InChIKey of 2-(4-amino-5-cyanopyrimidin-2-yl)sulfanyl-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]acetamide?
The InChIKey is ANKOXBNVJKTRBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F2N5O3S/c1-25-12-4-9(2-3-11(12)26-15(17)18)6-21-13(24)8-27-16-22-7-10(5-19)14(20)23-16/h2-4,7,15H,6,8H2,1H3,(H,21,24)(H2,20,22,23).
What are the key properties of 2-(4-amino-5-cyanopyrimidin-2-yl)sulfanyl-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]acetamide?
2-(4-amino-5-cyanopyrimidin-2-yl)sulfanyl-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]acetamide has a molecular weight of 395.39 g/mol, XLogP of 1.95, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-5-cyanopyrimidin-2-yl)sulfanyl-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]acetamide is sourced from PubChem (CID 8809313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).