4-[(1R)-1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]pyrimidin-2-amine

C12H10ClF3N4S — CID 7019487

IUPAC4-[(1R)-1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]pyrimidin-2-amine
SMILESC[C@@H](Sc1ncc(C(F)(F)F)cc1Cl)c1ccnc(N)n1
InChIInChI=1S/C12H10ClF3N4S/c1-6(9-2-3-18-11(17)20-9)21-10-8(13)4-7(5-19-10)12(14,15)16/h2-6H,1H3,(H2,17,18,20)/t6-/m1/s1
InChIKeyFWRGXFQZCMCDER-ZCFIWIBFSA-N
MW334.75 g/mol
LogP3.98
Rot. Bonds3

About 4-[(1R)-1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]pyrimidin-2-amine

4-[(1R)-1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]pyrimidin-2-amine (PubChem CID 7019487) has the molecular formula C12H10ClF3N4S and a molecular weight of 334.75 g/mol. Its IUPAC name is 4-[(1R)-1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[(1R)-1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]pyrimidin-2-amine
PubChem CID7019487
Molecular FormulaC12H10ClF3N4S
Molecular Weight334.75 g/mol
Exact Mass334.03
IUPAC Name4-[(1R)-1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]pyrimidin-2-amine
SMILESC[C@@H](Sc1ncc(C(F)(F)F)cc1Cl)c1ccnc(N)n1
InChIInChI=1S/C12H10ClF3N4S/c1-6(9-2-3-18-11(17)20-9)21-10-8(13)4-7(5-19-10)12(14,15)16/h2-6H,1H3,(H2,17,18,20)/t6-/m1/s1
InChIKeyFWRGXFQZCMCDER-ZCFIWIBFSA-N
XLogP3.98
TPSA64.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.75
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]pyrimidin-2-amine?
The IUPAC name of 4-[(1R)-1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]pyrimidin-2-amine (CID 7019487) is 4-[(1R)-1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]pyrimidin-2-amine.
What is the SMILES notation for 4-[(1R)-1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]pyrimidin-2-amine?
The canonical SMILES for 4-[(1R)-1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]pyrimidin-2-amine is C[C@@H](Sc1ncc(C(F)(F)F)cc1Cl)c1ccnc(N)n1.
What is the InChIKey of 4-[(1R)-1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]pyrimidin-2-amine?
The InChIKey is FWRGXFQZCMCDER-ZCFIWIBFSA-N. The full InChI is InChI=1S/C12H10ClF3N4S/c1-6(9-2-3-18-11(17)20-9)21-10-8(13)4-7(5-19-10)12(14,15)16/h2-6H,1H3,(H2,17,18,20)/t6-/m1/s1.
What are the key properties of 4-[(1R)-1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]pyrimidin-2-amine?
4-[(1R)-1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]pyrimidin-2-amine has a molecular weight of 334.75 g/mol, XLogP of 3.98, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]pyrimidin-2-amine is sourced from PubChem (CID 7019487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).