4-(1,3-benzoxazol-2-ylsulfanyl)-N-methylpyrimidin-2-amine

C12H10N4OS — CID 80893034

IUPAC4-(1,3-benzoxazol-2-ylsulfanyl)-N-methylpyrimidin-2-amine
SMILESCNc1nccc(Sc2nc3ccccc3o2)n1
InChIInChI=1S/C12H10N4OS/c1-13-11-14-7-6-10(16-11)18-12-15-8-4-2-3-5-9(8)17-12/h2-7H,1H3,(H,13,14,16)
InChIKeyHFVXAXPWPZPNNM-UHFFFAOYSA-N
MW258.31 g/mol
LogP2.81
Rot. Bonds3

About 4-(1,3-benzoxazol-2-ylsulfanyl)-N-methylpyrimidin-2-amine

4-(1,3-benzoxazol-2-ylsulfanyl)-N-methylpyrimidin-2-amine (PubChem CID 80893034) has the molecular formula C12H10N4OS and a molecular weight of 258.31 g/mol. Its IUPAC name is 4-(1,3-benzoxazol-2-ylsulfanyl)-N-methylpyrimidin-2-amine.

Molecular Properties

Compound Name4-(1,3-benzoxazol-2-ylsulfanyl)-N-methylpyrimidin-2-amine
PubChem CID80893034
Molecular FormulaC12H10N4OS
Molecular Weight258.31 g/mol
Exact Mass258.06
IUPAC Name4-(1,3-benzoxazol-2-ylsulfanyl)-N-methylpyrimidin-2-amine
SMILESCNc1nccc(Sc2nc3ccccc3o2)n1
InChIInChI=1S/C12H10N4OS/c1-13-11-14-7-6-10(16-11)18-12-15-8-4-2-3-5-9(8)17-12/h2-7H,1H3,(H,13,14,16)
InChIKeyHFVXAXPWPZPNNM-UHFFFAOYSA-N
XLogP2.81
TPSA63.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzoxazol-2-ylsulfanyl)-N-methylpyrimidin-2-amine?
The IUPAC name of 4-(1,3-benzoxazol-2-ylsulfanyl)-N-methylpyrimidin-2-amine (CID 80893034) is 4-(1,3-benzoxazol-2-ylsulfanyl)-N-methylpyrimidin-2-amine.
What is the SMILES notation for 4-(1,3-benzoxazol-2-ylsulfanyl)-N-methylpyrimidin-2-amine?
The canonical SMILES for 4-(1,3-benzoxazol-2-ylsulfanyl)-N-methylpyrimidin-2-amine is CNc1nccc(Sc2nc3ccccc3o2)n1.
What is the InChIKey of 4-(1,3-benzoxazol-2-ylsulfanyl)-N-methylpyrimidin-2-amine?
The InChIKey is HFVXAXPWPZPNNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4OS/c1-13-11-14-7-6-10(16-11)18-12-15-8-4-2-3-5-9(8)17-12/h2-7H,1H3,(H,13,14,16).
What are the key properties of 4-(1,3-benzoxazol-2-ylsulfanyl)-N-methylpyrimidin-2-amine?
4-(1,3-benzoxazol-2-ylsulfanyl)-N-methylpyrimidin-2-amine has a molecular weight of 258.31 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzoxazol-2-ylsulfanyl)-N-methylpyrimidin-2-amine is sourced from PubChem (CID 80893034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).