9-(2-chloropyrimidin-4-yl)-N-ethyl-2-(trifluoromethyl)purin-6-amine

C12H9ClF3N7 — CID 10088834

IUPAC9-(2-chloropyrimidin-4-yl)-N-ethyl-2-(trifluoromethyl)purin-6-amine
SMILESCCNc1nc(C(F)(F)F)nc2c1ncn2-c1ccnc(Cl)n1
InChIInChI=1S/C12H9ClF3N7/c1-2-17-8-7-9(22-10(21-8)12(14,15)16)23(5-19-7)6-3-4-18-11(13)20-6/h3-5H,2H2,1H3,(H,17,21,22)
InChIKeyZMMCBJXOCQAOSI-UHFFFAOYSA-N
MW343.70 g/mol
LogP2.71
Rot. Bonds3

About 9-(2-chloropyrimidin-4-yl)-N-ethyl-2-(trifluoromethyl)purin-6-amine

9-(2-chloropyrimidin-4-yl)-N-ethyl-2-(trifluoromethyl)purin-6-amine (PubChem CID 10088834) has the molecular formula C12H9ClF3N7 and a molecular weight of 343.70 g/mol. Its IUPAC name is 9-(2-chloropyrimidin-4-yl)-N-ethyl-2-(trifluoromethyl)purin-6-amine.

Molecular Properties

Compound Name9-(2-chloropyrimidin-4-yl)-N-ethyl-2-(trifluoromethyl)purin-6-amine
PubChem CID10088834
Molecular FormulaC12H9ClF3N7
Molecular Weight343.70 g/mol
Exact Mass343.06
IUPAC Name9-(2-chloropyrimidin-4-yl)-N-ethyl-2-(trifluoromethyl)purin-6-amine
SMILESCCNc1nc(C(F)(F)F)nc2c1ncn2-c1ccnc(Cl)n1
InChIInChI=1S/C12H9ClF3N7/c1-2-17-8-7-9(22-10(21-8)12(14,15)16)23(5-19-7)6-3-4-18-11(13)20-6/h3-5H,2H2,1H3,(H,17,21,22)
InChIKeyZMMCBJXOCQAOSI-UHFFFAOYSA-N
XLogP2.71
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.70
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 9-(2-chloropyrimidin-4-yl)-N-ethyl-2-(trifluoromethyl)purin-6-amine?
The IUPAC name of 9-(2-chloropyrimidin-4-yl)-N-ethyl-2-(trifluoromethyl)purin-6-amine (CID 10088834) is 9-(2-chloropyrimidin-4-yl)-N-ethyl-2-(trifluoromethyl)purin-6-amine.
What is the SMILES notation for 9-(2-chloropyrimidin-4-yl)-N-ethyl-2-(trifluoromethyl)purin-6-amine?
The canonical SMILES for 9-(2-chloropyrimidin-4-yl)-N-ethyl-2-(trifluoromethyl)purin-6-amine is CCNc1nc(C(F)(F)F)nc2c1ncn2-c1ccnc(Cl)n1.
What is the InChIKey of 9-(2-chloropyrimidin-4-yl)-N-ethyl-2-(trifluoromethyl)purin-6-amine?
The InChIKey is ZMMCBJXOCQAOSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClF3N7/c1-2-17-8-7-9(22-10(21-8)12(14,15)16)23(5-19-7)6-3-4-18-11(13)20-6/h3-5H,2H2,1H3,(H,17,21,22).
What are the key properties of 9-(2-chloropyrimidin-4-yl)-N-ethyl-2-(trifluoromethyl)purin-6-amine?
9-(2-chloropyrimidin-4-yl)-N-ethyl-2-(trifluoromethyl)purin-6-amine has a molecular weight of 343.70 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2-chloropyrimidin-4-yl)-N-ethyl-2-(trifluoromethyl)purin-6-amine is sourced from PubChem (CID 10088834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).