2-[6-[(4-chlorophenyl)methylamino]pyrimidin-4-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide

C18H17ClN4OS2 — CID 46396840

IUPAC2-[6-[(4-chlorophenyl)methylamino]pyrimidin-4-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide
SMILESO=C(CSc1cc(NCc2ccc(Cl)cc2)ncn1)NCc1cccs1
InChIInChI=1S/C18H17ClN4OS2/c19-14-5-3-13(4-6-14)9-20-16-8-18(23-12-22-16)26-11-17(24)21-10-15-2-1-7-25-15/h1-8,12H,9-11H2,(H,21,24)(H,20,22,23)
InChIKeyAUBTVEIZRXWHAX-UHFFFAOYSA-N
MW404.95 g/mol
LogP4.21
Rot. Bonds8

About 2-[6-[(4-chlorophenyl)methylamino]pyrimidin-4-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide

2-[6-[(4-chlorophenyl)methylamino]pyrimidin-4-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 46396840) has the molecular formula C18H17ClN4OS2 and a molecular weight of 404.95 g/mol. Its IUPAC name is 2-[6-[(4-chlorophenyl)methylamino]pyrimidin-4-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[6-[(4-chlorophenyl)methylamino]pyrimidin-4-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide
PubChem CID46396840
Molecular FormulaC18H17ClN4OS2
Molecular Weight404.95 g/mol
Exact Mass404.05
IUPAC Name2-[6-[(4-chlorophenyl)methylamino]pyrimidin-4-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide
SMILESO=C(CSc1cc(NCc2ccc(Cl)cc2)ncn1)NCc1cccs1
InChIInChI=1S/C18H17ClN4OS2/c19-14-5-3-13(4-6-14)9-20-16-8-18(23-12-22-16)26-11-17(24)21-10-15-2-1-7-25-15/h1-8,12H,9-11H2,(H,21,24)(H,20,22,23)
InChIKeyAUBTVEIZRXWHAX-UHFFFAOYSA-N
XLogP4.21
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.95
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(6-acetamidopyridazin-3-yl)sulfanyl-N-(thiophen-2-ylmethyl)acetamide
CID 42139030
2-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methylsulfanyl]-N-(thiophen-2-ylmethyl)acetamide
CID 134007750
2-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
CID 20867703
N-[(4-chlorophenyl)methyl]-6-[(4-chlorophenyl)methylamino]pyrimidine-4-carboxamide
CID 109348666
2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
CID 41422213
2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
CID 2484290
2-[[4-(4-chlorophenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
CID 112782231
N-[(4-chlorophenyl)methyl]-2-[4-oxo-3-(2-thiophen-2-ylethyl)quinazolin-2-yl]sulfanylacetamide
CID 46925689
2-[6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide
CID 17459369
2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide
CID 3612919
2-(3-chloroanilino)-N-(thiophen-2-ylmethyl)acetamide
CID 37474298
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(thiophen-2-ylmethyl)acetamide
CID 2707127

Frequently Asked Questions

What is the IUPAC name of 2-[6-[(4-chlorophenyl)methylamino]pyrimidin-4-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide?
The IUPAC name of 2-[6-[(4-chlorophenyl)methylamino]pyrimidin-4-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide (CID 46396840) is 2-[6-[(4-chlorophenyl)methylamino]pyrimidin-4-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[6-[(4-chlorophenyl)methylamino]pyrimidin-4-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide?
The canonical SMILES for 2-[6-[(4-chlorophenyl)methylamino]pyrimidin-4-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide is O=C(CSc1cc(NCc2ccc(Cl)cc2)ncn1)NCc1cccs1.
What is the InChIKey of 2-[6-[(4-chlorophenyl)methylamino]pyrimidin-4-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide?
The InChIKey is AUBTVEIZRXWHAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN4OS2/c19-14-5-3-13(4-6-14)9-20-16-8-18(23-12-22-16)26-11-17(24)21-10-15-2-1-7-25-15/h1-8,12H,9-11H2,(H,21,24)(H,20,22,23).
What are the key properties of 2-[6-[(4-chlorophenyl)methylamino]pyrimidin-4-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide?
2-[6-[(4-chlorophenyl)methylamino]pyrimidin-4-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 404.95 g/mol, XLogP of 4.21, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(4-chlorophenyl)methylamino]pyrimidin-4-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 46396840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).