N-benzyl-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(4-fluorophenyl)acetamide

C19H18FN5OS — CID 3169632

IUPACN-benzyl-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(4-fluorophenyl)acetamide
SMILESNc1cc(N)nc(SCC(=O)N(Cc2ccccc2)c2ccc(F)cc2)n1
InChIInChI=1S/C19H18FN5OS/c20-14-6-8-15(9-7-14)25(11-13-4-2-1-3-5-13)18(26)12-27-19-23-16(21)10-17(22)24-19/h1-10H,11-12H2,(H4,21,22,23,24)
InChIKeyQXHUXCFUTBNXHD-UHFFFAOYSA-N
MW383.45 g/mol
LogP3.11
Rot. Bonds6

About N-benzyl-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(4-fluorophenyl)acetamide

N-benzyl-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(4-fluorophenyl)acetamide (PubChem CID 3169632) has the molecular formula C19H18FN5OS and a molecular weight of 383.45 g/mol. Its IUPAC name is N-benzyl-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(4-fluorophenyl)acetamide.

Molecular Properties

Compound NameN-benzyl-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(4-fluorophenyl)acetamide
PubChem CID3169632
Molecular FormulaC19H18FN5OS
Molecular Weight383.45 g/mol
Exact Mass383.12
IUPAC NameN-benzyl-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(4-fluorophenyl)acetamide
SMILESNc1cc(N)nc(SCC(=O)N(Cc2ccccc2)c2ccc(F)cc2)n1
InChIInChI=1S/C19H18FN5OS/c20-14-6-8-15(9-7-14)25(11-13-4-2-1-3-5-13)18(26)12-27-19-23-16(21)10-17(22)24-19/h1-10H,11-12H2,(H4,21,22,23,24)
InChIKeyQXHUXCFUTBNXHD-UHFFFAOYSA-N
XLogP3.11
TPSA98.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-amino-2-[2-(N-benzyl-4-fluoroanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
CID 1172846
2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-N-benzyl-N-(3-methylphenyl)acetamide
CID 40663508
2-(2-aminophenyl)sulfanyl-N-benzyl-N-phenylacetamide
CID 858973
N-benzyl-N-(4-fluorophenyl)-2-[(8-methyl-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-7-yl)sulfanyl]acetamide
CID 1176256
N-benzyl-N-(1-cyclopropylethyl)-2-(4,6-diaminopyrimidin-2-yl)sulfanylacetamide
CID 55399369
N-benzyl-2-[(5-cyclopentyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide
CID 24602411
2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N,N-dimethylacetamide
CID 60626717
N-benzyl-2-(4-bromophenyl)sulfanyl-N-phenylacetamide
CID 39075033
N-benzyl-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-N-ethylacetamide
CID 7810165
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N,N-dibenzylacetamide
CID 8010924
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-ethyl-N-phenylacetamide
CID 112781178
N-benzyl-3-ethyl-N-(4-fluorophenyl)triazole-4-carboxamide
CID 166387772

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(4-fluorophenyl)acetamide?
The IUPAC name of N-benzyl-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(4-fluorophenyl)acetamide (CID 3169632) is N-benzyl-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(4-fluorophenyl)acetamide.
What is the SMILES notation for N-benzyl-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(4-fluorophenyl)acetamide?
The canonical SMILES for N-benzyl-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(4-fluorophenyl)acetamide is Nc1cc(N)nc(SCC(=O)N(Cc2ccccc2)c2ccc(F)cc2)n1.
What is the InChIKey of N-benzyl-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(4-fluorophenyl)acetamide?
The InChIKey is QXHUXCFUTBNXHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN5OS/c20-14-6-8-15(9-7-14)25(11-13-4-2-1-3-5-13)18(26)12-27-19-23-16(21)10-17(22)24-19/h1-10H,11-12H2,(H4,21,22,23,24).
What are the key properties of N-benzyl-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(4-fluorophenyl)acetamide?
N-benzyl-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(4-fluorophenyl)acetamide has a molecular weight of 383.45 g/mol, XLogP of 3.11, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 3169632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).