2-(1,3-benzoxazol-2-ylsulfanyl)pyrimidine-4-carbonitrile

C12H6N4OS — CID 107551342

IUPAC2-(1,3-benzoxazol-2-ylsulfanyl)pyrimidine-4-carbonitrile
SMILESN#Cc1ccnc(Sc2nc3ccccc3o2)n1
InChIInChI=1S/C12H6N4OS/c13-7-8-5-6-14-11(15-8)18-12-16-9-3-1-2-4-10(9)17-12/h1-6H
InChIKeyNDAZRXQSZHNSDL-UHFFFAOYSA-N
MW254.27 g/mol
LogP2.64
Rot. Bonds2

About 2-(1,3-benzoxazol-2-ylsulfanyl)pyrimidine-4-carbonitrile

2-(1,3-benzoxazol-2-ylsulfanyl)pyrimidine-4-carbonitrile (PubChem CID 107551342) has the molecular formula C12H6N4OS and a molecular weight of 254.27 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-ylsulfanyl)pyrimidine-4-carbonitrile.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-ylsulfanyl)pyrimidine-4-carbonitrile
PubChem CID107551342
Molecular FormulaC12H6N4OS
Molecular Weight254.27 g/mol
Exact Mass254.03
IUPAC Name2-(1,3-benzoxazol-2-ylsulfanyl)pyrimidine-4-carbonitrile
SMILESN#Cc1ccnc(Sc2nc3ccccc3o2)n1
InChIInChI=1S/C12H6N4OS/c13-7-8-5-6-14-11(15-8)18-12-16-9-3-1-2-4-10(9)17-12/h1-6H
InChIKeyNDAZRXQSZHNSDL-UHFFFAOYSA-N
XLogP2.64
TPSA75.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.27
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(1,3-benzoxazol-2-ylsulfanyl)pyrimidin-4-amine
CID 116798176
4-(1,3-benzoxazol-2-ylsulfanylmethyl)pyridine-2-carbonitrile
CID 63883856
2-pyridin-2-ylsulfanylpyrimidine-4-carbonitrile
CID 107551327
2-(2-hydroxyphenyl)sulfanylpyrimidine-4-carbonitrile
CID 107552913
2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]pyrimidine-4-carbonitrile
CID 107551522
2-(1,3-benzoxazol-2-ylsulfanyl)-5-methylbenzonitrile
CID 107930936
4-(1,3-benzoxazol-2-ylsulfanyl)-N-methylpyrimidin-2-amine
CID 80893034
3-(1,3-benzoxazol-2-ylsulfanyl)-5-fluorobenzonitrile
CID 102818368
2-benzylsulfanylpyrimidine-4-carbonitrile
CID 107551302
2-(1H-1,2,4-triazol-5-ylsulfanyl)pyrimidine-4-carbonitrile
CID 107551304
2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]pyrimidine-4-carbonitrile
CID 107551348
4-(1,3-benzoxazol-2-ylsulfanylmethyl)pyridin-2-amine
CID 62467489

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)pyrimidine-4-carbonitrile?
The IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)pyrimidine-4-carbonitrile (CID 107551342) is 2-(1,3-benzoxazol-2-ylsulfanyl)pyrimidine-4-carbonitrile.
What is the SMILES notation for 2-(1,3-benzoxazol-2-ylsulfanyl)pyrimidine-4-carbonitrile?
The canonical SMILES for 2-(1,3-benzoxazol-2-ylsulfanyl)pyrimidine-4-carbonitrile is N#Cc1ccnc(Sc2nc3ccccc3o2)n1.
What is the InChIKey of 2-(1,3-benzoxazol-2-ylsulfanyl)pyrimidine-4-carbonitrile?
The InChIKey is NDAZRXQSZHNSDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6N4OS/c13-7-8-5-6-14-11(15-8)18-12-16-9-3-1-2-4-10(9)17-12/h1-6H.
What are the key properties of 2-(1,3-benzoxazol-2-ylsulfanyl)pyrimidine-4-carbonitrile?
2-(1,3-benzoxazol-2-ylsulfanyl)pyrimidine-4-carbonitrile has a molecular weight of 254.27 g/mol, XLogP of 2.64, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzoxazol-2-ylsulfanyl)pyrimidine-4-carbonitrile is sourced from PubChem (CID 107551342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).