2-benzylsulfanyl-N-[(6-phenylpyrimidin-4-yl)methyl]acetamide

C20H19N3OS — CID 122261968

IUPAC2-benzylsulfanyl-N-[(6-phenylpyrimidin-4-yl)methyl]acetamide
SMILESO=C(CSCc1ccccc1)NCc1cc(-c2ccccc2)ncn1
InChIInChI=1S/C20H19N3OS/c24-20(14-25-13-16-7-3-1-4-8-16)21-12-18-11-19(23-15-22-18)17-9-5-2-6-10-17/h1-11,15H,12-14H2,(H,21,24)
InChIKeyLXRQNBJIXNIXOL-UHFFFAOYSA-N
MW349.46 g/mol
LogP3.69
Rot. Bonds7

About 2-benzylsulfanyl-N-[(6-phenylpyrimidin-4-yl)methyl]acetamide

2-benzylsulfanyl-N-[(6-phenylpyrimidin-4-yl)methyl]acetamide (PubChem CID 122261968) has the molecular formula C20H19N3OS and a molecular weight of 349.46 g/mol. Its IUPAC name is 2-benzylsulfanyl-N-[(6-phenylpyrimidin-4-yl)methyl]acetamide.

Molecular Properties

Compound Name2-benzylsulfanyl-N-[(6-phenylpyrimidin-4-yl)methyl]acetamide
PubChem CID122261968
Molecular FormulaC20H19N3OS
Molecular Weight349.46 g/mol
Exact Mass349.12
IUPAC Name2-benzylsulfanyl-N-[(6-phenylpyrimidin-4-yl)methyl]acetamide
SMILESO=C(CSCc1ccccc1)NCc1cc(-c2ccccc2)ncn1
InChIInChI=1S/C20H19N3OS/c24-20(14-25-13-16-7-3-1-4-8-16)21-12-18-11-19(23-15-22-18)17-9-5-2-6-10-17/h1-11,15H,12-14H2,(H,21,24)
InChIKeyLXRQNBJIXNIXOL-UHFFFAOYSA-N
XLogP3.69
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-oxo-4-phenyl-N-[(6-phenylpyrimidin-4-yl)methyl]butanamide
CID 122261913
2-(4-methoxyphenyl)-N-[(6-phenylpyrimidin-4-yl)methyl]acetamide
CID 122261746
2-(benzylamino)-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]acetamide
CID 122696109
2-(2,4-difluorophenyl)-N-[(6-phenylpyrimidin-4-yl)methyl]acetamide
CID 122262058
2-(2-fluorophenoxy)-N-[(6-phenylpyrimidin-4-yl)methyl]acetamide
CID 122261805
N-[(6-phenylpyrimidin-4-yl)methyl]pyridine-2-carboxamide
CID 122261812
2-(4-methyl-6-oxopyrimidin-1-yl)-N-[(6-phenylpyrimidin-4-yl)methyl]acetamide
CID 122261950
2-benzylsulfanyl-N-[(1-methyl-5-pyridin-2-ylpyrazol-3-yl)methyl]acetamide
CID 71797633
2-benzylsulfanyl-N-[2-[(2-benzylsulfanylacetyl)amino]ethyl]acetamide
CID 7784841
N-[(6-phenylpyrimidin-4-yl)methyl]cyclopentanecarboxamide
CID 122261740
2,6-difluoro-N-[(6-phenylpyrimidin-4-yl)methyl]benzamide
CID 122261961
3,5-dichloro-N-[(6-phenylpyrimidin-4-yl)methyl]benzamide
CID 122261935

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-N-[(6-phenylpyrimidin-4-yl)methyl]acetamide?
The IUPAC name of 2-benzylsulfanyl-N-[(6-phenylpyrimidin-4-yl)methyl]acetamide (CID 122261968) is 2-benzylsulfanyl-N-[(6-phenylpyrimidin-4-yl)methyl]acetamide.
What is the SMILES notation for 2-benzylsulfanyl-N-[(6-phenylpyrimidin-4-yl)methyl]acetamide?
The canonical SMILES for 2-benzylsulfanyl-N-[(6-phenylpyrimidin-4-yl)methyl]acetamide is O=C(CSCc1ccccc1)NCc1cc(-c2ccccc2)ncn1.
What is the InChIKey of 2-benzylsulfanyl-N-[(6-phenylpyrimidin-4-yl)methyl]acetamide?
The InChIKey is LXRQNBJIXNIXOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3OS/c24-20(14-25-13-16-7-3-1-4-8-16)21-12-18-11-19(23-15-22-18)17-9-5-2-6-10-17/h1-11,15H,12-14H2,(H,21,24).
What are the key properties of 2-benzylsulfanyl-N-[(6-phenylpyrimidin-4-yl)methyl]acetamide?
2-benzylsulfanyl-N-[(6-phenylpyrimidin-4-yl)methyl]acetamide has a molecular weight of 349.46 g/mol, XLogP of 3.69, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-N-[(6-phenylpyrimidin-4-yl)methyl]acetamide is sourced from PubChem (CID 122261968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).