6-[(2-chloro-4-pyridinyl)oxy]-N,N-dimethyl-2-methylsulfanylpyrimidin-4-amine

C12H13ClN4OS — CID 19084614

IUPAC6-[(2-chloro-4-pyridinyl)oxy]-N,N-dimethyl-2-methylsulfanylpyrimidin-4-amine
SMILESCSc1nc(Oc2ccnc(Cl)c2)cc(N(C)C)n1
InChIInChI=1S/C12H13ClN4OS/c1-17(2)10-7-11(16-12(15-10)19-3)18-8-4-5-14-9(13)6-8/h4-7H,1-3H3
InChIKeyPONJJWJYTOEMQU-UHFFFAOYSA-N
MW296.78 g/mol
LogP3.11
Rot. Bonds4

About 6-[(2-chloro-4-pyridinyl)oxy]-N,N-dimethyl-2-methylsulfanylpyrimidin-4-amine

6-[(2-chloro-4-pyridinyl)oxy]-N,N-dimethyl-2-methylsulfanylpyrimidin-4-amine (PubChem CID 19084614) has the molecular formula C12H13ClN4OS and a molecular weight of 296.78 g/mol. Its IUPAC name is 6-[(2-chloro-4-pyridinyl)oxy]-N,N-dimethyl-2-methylsulfanylpyrimidin-4-amine.

Molecular Properties

Compound Name6-[(2-chloro-4-pyridinyl)oxy]-N,N-dimethyl-2-methylsulfanylpyrimidin-4-amine
PubChem CID19084614
Molecular FormulaC12H13ClN4OS
Molecular Weight296.78 g/mol
Exact Mass296.05
IUPAC Name6-[(2-chloro-4-pyridinyl)oxy]-N,N-dimethyl-2-methylsulfanylpyrimidin-4-amine
SMILESCSc1nc(Oc2ccnc(Cl)c2)cc(N(C)C)n1
InChIInChI=1S/C12H13ClN4OS/c1-17(2)10-7-11(16-12(15-10)19-3)18-8-4-5-14-9(13)6-8/h4-7H,1-3H3
InChIKeyPONJJWJYTOEMQU-UHFFFAOYSA-N
XLogP3.11
TPSA51.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.78
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(2-chloro-4-pyridinyl)oxy]-N,N-dimethyl-2-methylsulfanylpyrimidin-4-amine?
The IUPAC name of 6-[(2-chloro-4-pyridinyl)oxy]-N,N-dimethyl-2-methylsulfanylpyrimidin-4-amine (CID 19084614) is 6-[(2-chloro-4-pyridinyl)oxy]-N,N-dimethyl-2-methylsulfanylpyrimidin-4-amine.
What is the SMILES notation for 6-[(2-chloro-4-pyridinyl)oxy]-N,N-dimethyl-2-methylsulfanylpyrimidin-4-amine?
The canonical SMILES for 6-[(2-chloro-4-pyridinyl)oxy]-N,N-dimethyl-2-methylsulfanylpyrimidin-4-amine is CSc1nc(Oc2ccnc(Cl)c2)cc(N(C)C)n1.
What is the InChIKey of 6-[(2-chloro-4-pyridinyl)oxy]-N,N-dimethyl-2-methylsulfanylpyrimidin-4-amine?
The InChIKey is PONJJWJYTOEMQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4OS/c1-17(2)10-7-11(16-12(15-10)19-3)18-8-4-5-14-9(13)6-8/h4-7H,1-3H3.
What are the key properties of 6-[(2-chloro-4-pyridinyl)oxy]-N,N-dimethyl-2-methylsulfanylpyrimidin-4-amine?
6-[(2-chloro-4-pyridinyl)oxy]-N,N-dimethyl-2-methylsulfanylpyrimidin-4-amine has a molecular weight of 296.78 g/mol, XLogP of 3.11, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-chloro-4-pyridinyl)oxy]-N,N-dimethyl-2-methylsulfanylpyrimidin-4-amine is sourced from PubChem (CID 19084614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).