6-chloro-5-fluoro-2-methylsulfanyl-N-(1,3-thiazol-2-ylmethyl)pyrimidin-4-amine;4,6-dichloro-5-fluoro-2-methylsulfanylpyrimidine

C14H11Cl3F2N6S3 — CID 159072389

IUPAC6-chloro-5-fluoro-2-methylsulfanyl-N-(1,3-thiazol-2-ylmethyl)pyrimidin-4-amine;4,6-dichloro-5-fluoro-2-methylsulfanylpyrimidine
SMILESCSc1nc(Cl)c(F)c(Cl)n1.CSc1nc(Cl)c(F)c(NCc2nccs2)n1
InChIInChI=1S/C9H8ClFN4S2.C5H3Cl2FN2S/c1-16-9-14-7(10)6(11)8(15-9)13-4-5-12-2-3-17-5;1-11-5-9-3(6)2(8)4(7)10-5/h2-3H,4H2,1H3,(H,13,14,15);1H3
InChIKeyJZVCUZHEBXQDSO-UHFFFAOYSA-N
MW503.84 g/mol
LogP5.70
Rot. Bonds5

About 6-chloro-5-fluoro-2-methylsulfanyl-N-(1,3-thiazol-2-ylmethyl)pyrimidin-4-amine;4,6-dichloro-5-fluoro-2-methylsulfanylpyrimidine

6-chloro-5-fluoro-2-methylsulfanyl-N-(1,3-thiazol-2-ylmethyl)pyrimidin-4-amine;4,6-dichloro-5-fluoro-2-methylsulfanylpyrimidine (PubChem CID 159072389) has the molecular formula C14H11Cl3F2N6S3 and a molecular weight of 503.84 g/mol. Its IUPAC name is 6-chloro-5-fluoro-2-methylsulfanyl-N-(1,3-thiazol-2-ylmethyl)pyrimidin-4-amine;4,6-dichloro-5-fluoro-2-methylsulfanylpyrimidine.

Molecular Properties

Compound Name6-chloro-5-fluoro-2-methylsulfanyl-N-(1,3-thiazol-2-ylmethyl)pyrimidin-4-amine;4,6-dichloro-5-fluoro-2-methylsulfanylpyrimidine
PubChem CID159072389
Molecular FormulaC14H11Cl3F2N6S3
Molecular Weight503.84 g/mol
Exact Mass501.92
IUPAC Name6-chloro-5-fluoro-2-methylsulfanyl-N-(1,3-thiazol-2-ylmethyl)pyrimidin-4-amine;4,6-dichloro-5-fluoro-2-methylsulfanylpyrimidine
SMILESCSc1nc(Cl)c(F)c(Cl)n1.CSc1nc(Cl)c(F)c(NCc2nccs2)n1
InChIInChI=1S/C9H8ClFN4S2.C5H3Cl2FN2S/c1-16-9-14-7(10)6(11)8(15-9)13-4-5-12-2-3-17-5;1-11-5-9-3(6)2(8)4(7)10-5/h2-3H,4H2,1H3,(H,13,14,15);1H3
InChIKeyJZVCUZHEBXQDSO-UHFFFAOYSA-N
XLogP5.70
TPSA76.48 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.84
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-fluoro-2-methylsulfanyl-N-(1,3-thiazol-2-ylmethyl)pyrimidin-4-amine;4,6-dichloro-5-fluoro-2-methylsulfanylpyrimidine?
The IUPAC name of 6-chloro-5-fluoro-2-methylsulfanyl-N-(1,3-thiazol-2-ylmethyl)pyrimidin-4-amine;4,6-dichloro-5-fluoro-2-methylsulfanylpyrimidine (CID 159072389) is 6-chloro-5-fluoro-2-methylsulfanyl-N-(1,3-thiazol-2-ylmethyl)pyrimidin-4-amine;4,6-dichloro-5-fluoro-2-methylsulfanylpyrimidine.
What is the SMILES notation for 6-chloro-5-fluoro-2-methylsulfanyl-N-(1,3-thiazol-2-ylmethyl)pyrimidin-4-amine;4,6-dichloro-5-fluoro-2-methylsulfanylpyrimidine?
The canonical SMILES for 6-chloro-5-fluoro-2-methylsulfanyl-N-(1,3-thiazol-2-ylmethyl)pyrimidin-4-amine;4,6-dichloro-5-fluoro-2-methylsulfanylpyrimidine is CSc1nc(Cl)c(F)c(Cl)n1.CSc1nc(Cl)c(F)c(NCc2nccs2)n1.
What is the InChIKey of 6-chloro-5-fluoro-2-methylsulfanyl-N-(1,3-thiazol-2-ylmethyl)pyrimidin-4-amine;4,6-dichloro-5-fluoro-2-methylsulfanylpyrimidine?
The InChIKey is JZVCUZHEBXQDSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClFN4S2.C5H3Cl2FN2S/c1-16-9-14-7(10)6(11)8(15-9)13-4-5-12-2-3-17-5;1-11-5-9-3(6)2(8)4(7)10-5/h2-3H,4H2,1H3,(H,13,14,15);1H3.
What are the key properties of 6-chloro-5-fluoro-2-methylsulfanyl-N-(1,3-thiazol-2-ylmethyl)pyrimidin-4-amine;4,6-dichloro-5-fluoro-2-methylsulfanylpyrimidine?
6-chloro-5-fluoro-2-methylsulfanyl-N-(1,3-thiazol-2-ylmethyl)pyrimidin-4-amine;4,6-dichloro-5-fluoro-2-methylsulfanylpyrimidine has a molecular weight of 503.84 g/mol, XLogP of 5.70, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-fluoro-2-methylsulfanyl-N-(1,3-thiazol-2-ylmethyl)pyrimidin-4-amine;4,6-dichloro-5-fluoro-2-methylsulfanylpyrimidine is sourced from PubChem (CID 159072389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).