3-(4-methylpyrimidin-2-yl)sulfanyl-5-propan-2-yloxyaniline

C14H17N3OS — CID 80738033

IUPAC3-(4-methylpyrimidin-2-yl)sulfanyl-5-propan-2-yloxyaniline
SMILESCc1ccnc(Sc2cc(N)cc(OC(C)C)c2)n1
InChIInChI=1S/C14H17N3OS/c1-9(2)18-12-6-11(15)7-13(8-12)19-14-16-5-4-10(3)17-14/h4-9H,15H2,1-3H3
InChIKeyORJCHDTZLRLTEJ-UHFFFAOYSA-N
MW275.38 g/mol
LogP3.31
Rot. Bonds4

About 3-(4-methylpyrimidin-2-yl)sulfanyl-5-propan-2-yloxyaniline

3-(4-methylpyrimidin-2-yl)sulfanyl-5-propan-2-yloxyaniline (PubChem CID 80738033) has the molecular formula C14H17N3OS and a molecular weight of 275.38 g/mol. Its IUPAC name is 3-(4-methylpyrimidin-2-yl)sulfanyl-5-propan-2-yloxyaniline.

Molecular Properties

Compound Name3-(4-methylpyrimidin-2-yl)sulfanyl-5-propan-2-yloxyaniline
PubChem CID80738033
Molecular FormulaC14H17N3OS
Molecular Weight275.38 g/mol
Exact Mass275.11
IUPAC Name3-(4-methylpyrimidin-2-yl)sulfanyl-5-propan-2-yloxyaniline
SMILESCc1ccnc(Sc2cc(N)cc(OC(C)C)c2)n1
InChIInChI=1S/C14H17N3OS/c1-9(2)18-12-6-11(15)7-13(8-12)19-14-16-5-4-10(3)17-14/h4-9H,15H2,1-3H3
InChIKeyORJCHDTZLRLTEJ-UHFFFAOYSA-N
XLogP3.31
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.38
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylpyrimidin-2-yl)sulfanyl-5-propan-2-yloxyaniline?
The IUPAC name of 3-(4-methylpyrimidin-2-yl)sulfanyl-5-propan-2-yloxyaniline (CID 80738033) is 3-(4-methylpyrimidin-2-yl)sulfanyl-5-propan-2-yloxyaniline.
What is the SMILES notation for 3-(4-methylpyrimidin-2-yl)sulfanyl-5-propan-2-yloxyaniline?
The canonical SMILES for 3-(4-methylpyrimidin-2-yl)sulfanyl-5-propan-2-yloxyaniline is Cc1ccnc(Sc2cc(N)cc(OC(C)C)c2)n1.
What is the InChIKey of 3-(4-methylpyrimidin-2-yl)sulfanyl-5-propan-2-yloxyaniline?
The InChIKey is ORJCHDTZLRLTEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3OS/c1-9(2)18-12-6-11(15)7-13(8-12)19-14-16-5-4-10(3)17-14/h4-9H,15H2,1-3H3.
What are the key properties of 3-(4-methylpyrimidin-2-yl)sulfanyl-5-propan-2-yloxyaniline?
3-(4-methylpyrimidin-2-yl)sulfanyl-5-propan-2-yloxyaniline has a molecular weight of 275.38 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylpyrimidin-2-yl)sulfanyl-5-propan-2-yloxyaniline is sourced from PubChem (CID 80738033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).