5-chloro-N-[1-[4-(difluoromethyl)thiophen-2-yl]ethyl]-6-(1-fluoroethyl)pyrimidin-4-amine

C13H13ClF3N3S — CID 19103973

IUPAC5-chloro-N-[1-[4-(difluoromethyl)thiophen-2-yl]ethyl]-6-(1-fluoroethyl)pyrimidin-4-amine
SMILESCC(F)c1ncnc(NC(C)c2cc(C(F)F)cs2)c1Cl
InChIInChI=1S/C13H13ClF3N3S/c1-6(15)11-10(14)13(19-5-18-11)20-7(2)9-3-8(4-21-9)12(16)17/h3-7,12H,1-2H3,(H,18,19,20)
InChIKeyRIXWTVQTCXUTNX-UHFFFAOYSA-N
MW335.78 g/mol
LogP5.33
Rot. Bonds5

About 5-chloro-N-[1-[4-(difluoromethyl)thiophen-2-yl]ethyl]-6-(1-fluoroethyl)pyrimidin-4-amine

5-chloro-N-[1-[4-(difluoromethyl)thiophen-2-yl]ethyl]-6-(1-fluoroethyl)pyrimidin-4-amine (PubChem CID 19103973) has the molecular formula C13H13ClF3N3S and a molecular weight of 335.78 g/mol. Its IUPAC name is 5-chloro-N-[1-[4-(difluoromethyl)thiophen-2-yl]ethyl]-6-(1-fluoroethyl)pyrimidin-4-amine.

Molecular Properties

Compound Name5-chloro-N-[1-[4-(difluoromethyl)thiophen-2-yl]ethyl]-6-(1-fluoroethyl)pyrimidin-4-amine
PubChem CID19103973
Molecular FormulaC13H13ClF3N3S
Molecular Weight335.78 g/mol
Exact Mass335.05
IUPAC Name5-chloro-N-[1-[4-(difluoromethyl)thiophen-2-yl]ethyl]-6-(1-fluoroethyl)pyrimidin-4-amine
SMILESCC(F)c1ncnc(NC(C)c2cc(C(F)F)cs2)c1Cl
InChIInChI=1S/C13H13ClF3N3S/c1-6(15)11-10(14)13(19-5-18-11)20-7(2)9-3-8(4-21-9)12(16)17/h3-7,12H,1-2H3,(H,18,19,20)
InChIKeyRIXWTVQTCXUTNX-UHFFFAOYSA-N
XLogP5.33
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.78
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[1-[4-(difluoromethyl)thiophen-2-yl]ethyl]-6-(1-fluoroethyl)pyrimidin-4-amine?
The IUPAC name of 5-chloro-N-[1-[4-(difluoromethyl)thiophen-2-yl]ethyl]-6-(1-fluoroethyl)pyrimidin-4-amine (CID 19103973) is 5-chloro-N-[1-[4-(difluoromethyl)thiophen-2-yl]ethyl]-6-(1-fluoroethyl)pyrimidin-4-amine.
What is the SMILES notation for 5-chloro-N-[1-[4-(difluoromethyl)thiophen-2-yl]ethyl]-6-(1-fluoroethyl)pyrimidin-4-amine?
The canonical SMILES for 5-chloro-N-[1-[4-(difluoromethyl)thiophen-2-yl]ethyl]-6-(1-fluoroethyl)pyrimidin-4-amine is CC(F)c1ncnc(NC(C)c2cc(C(F)F)cs2)c1Cl.
What is the InChIKey of 5-chloro-N-[1-[4-(difluoromethyl)thiophen-2-yl]ethyl]-6-(1-fluoroethyl)pyrimidin-4-amine?
The InChIKey is RIXWTVQTCXUTNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClF3N3S/c1-6(15)11-10(14)13(19-5-18-11)20-7(2)9-3-8(4-21-9)12(16)17/h3-7,12H,1-2H3,(H,18,19,20).
What are the key properties of 5-chloro-N-[1-[4-(difluoromethyl)thiophen-2-yl]ethyl]-6-(1-fluoroethyl)pyrimidin-4-amine?
5-chloro-N-[1-[4-(difluoromethyl)thiophen-2-yl]ethyl]-6-(1-fluoroethyl)pyrimidin-4-amine has a molecular weight of 335.78 g/mol, XLogP of 5.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[1-[4-(difluoromethyl)thiophen-2-yl]ethyl]-6-(1-fluoroethyl)pyrimidin-4-amine is sourced from PubChem (CID 19103973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).