N-[(2-chloro-6-fluorophenyl)methyl]-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-methylacetamide

C14H15ClFN5OS — CID 17414568

IUPACN-[(2-chloro-6-fluorophenyl)methyl]-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-methylacetamide
SMILESCN(Cc1c(F)cccc1Cl)C(=O)CSc1nc(N)cc(N)n1
InChIInChI=1S/C14H15ClFN5OS/c1-21(6-8-9(15)3-2-4-10(8)16)13(22)7-23-14-19-11(17)5-12(18)20-14/h2-5H,6-7H2,1H3,(H4,17,18,19,20)
InChIKeyHRQIIVSJVCUZPJ-UHFFFAOYSA-N
MW355.83 g/mol
LogP2.18
Rot. Bonds5

About N-[(2-chloro-6-fluorophenyl)methyl]-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-methylacetamide

N-[(2-chloro-6-fluorophenyl)methyl]-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-methylacetamide (PubChem CID 17414568) has the molecular formula C14H15ClFN5OS and a molecular weight of 355.83 g/mol. Its IUPAC name is N-[(2-chloro-6-fluorophenyl)methyl]-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-methylacetamide.

Molecular Properties

Compound NameN-[(2-chloro-6-fluorophenyl)methyl]-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-methylacetamide
PubChem CID17414568
Molecular FormulaC14H15ClFN5OS
Molecular Weight355.83 g/mol
Exact Mass355.07
IUPAC NameN-[(2-chloro-6-fluorophenyl)methyl]-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-methylacetamide
SMILESCN(Cc1c(F)cccc1Cl)C(=O)CSc1nc(N)cc(N)n1
InChIInChI=1S/C14H15ClFN5OS/c1-21(6-8-9(15)3-2-4-10(8)16)13(22)7-23-14-19-11(17)5-12(18)20-14/h2-5H,6-7H2,1H3,(H4,17,18,19,20)
InChIKeyHRQIIVSJVCUZPJ-UHFFFAOYSA-N
XLogP2.18
TPSA98.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.83
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-[(3,4-dichlorophenyl)methyl]-N-methylacetamide
CID 8806601
N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 18227855
N-[(2-chloro-6-fluorophenyl)methyl]-N-methylacetamide
CID 60628558
N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-2-[(2-methylphenyl)methylsulfanyl]acetamide
CID 112776875
3-chloro-N-[(2-chloro-6-fluorophenyl)methyl]-N-methylpropanamide
CID 43470580
2-(2-aminophenyl)-N-[(2-chloro-6-fluorophenyl)methyl]-N-methylacetamide
CID 61115408
N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-2-(1-phenylimidazol-2-yl)sulfanylacetamide
CID 33234150
N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-2-[[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 30475769
6-amino-N-[(2-chloro-6-fluorophenyl)methyl]-N-methylhexanamide
CID 54869007
N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-2-[[5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 37286364
2-[[4-amino-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2-chloro-6-fluorophenyl)methyl]-N-methylacetamide
CID 30475761
2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-methyl-N-[(5-methylfuran-2-yl)methyl]acetamide
CID 60666714

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-6-fluorophenyl)methyl]-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-methylacetamide?
The IUPAC name of N-[(2-chloro-6-fluorophenyl)methyl]-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-methylacetamide (CID 17414568) is N-[(2-chloro-6-fluorophenyl)methyl]-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-methylacetamide.
What is the SMILES notation for N-[(2-chloro-6-fluorophenyl)methyl]-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-methylacetamide?
The canonical SMILES for N-[(2-chloro-6-fluorophenyl)methyl]-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-methylacetamide is CN(Cc1c(F)cccc1Cl)C(=O)CSc1nc(N)cc(N)n1.
What is the InChIKey of N-[(2-chloro-6-fluorophenyl)methyl]-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-methylacetamide?
The InChIKey is HRQIIVSJVCUZPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClFN5OS/c1-21(6-8-9(15)3-2-4-10(8)16)13(22)7-23-14-19-11(17)5-12(18)20-14/h2-5H,6-7H2,1H3,(H4,17,18,19,20).
What are the key properties of N-[(2-chloro-6-fluorophenyl)methyl]-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-methylacetamide?
N-[(2-chloro-6-fluorophenyl)methyl]-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-methylacetamide has a molecular weight of 355.83 g/mol, XLogP of 2.18, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-6-fluorophenyl)methyl]-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-methylacetamide is sourced from PubChem (CID 17414568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).