4-[4-chloro-3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-2-amine

C13H10ClF3N4 — CID 4038280

IUPAC4-[4-chloro-3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-2-amine
SMILESNc1nc2c(c(-c3ccc(Cl)c(C(F)(F)F)c3)n1)CCN2
InChIInChI=1S/C13H10ClF3N4/c14-9-2-1-6(5-8(9)13(15,16)17)10-7-3-4-19-11(7)21-12(18)20-10/h1-2,5H,3-4H2,(H3,18,19,20,21)
InChIKeyUBCDHSCDWNCMEU-UHFFFAOYSA-N
MW314.70 g/mol
LogP3.37
Rot. Bonds1

About 4-[4-chloro-3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-2-amine

4-[4-chloro-3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-2-amine (PubChem CID 4038280) has the molecular formula C13H10ClF3N4 and a molecular weight of 314.70 g/mol. Its IUPAC name is 4-[4-chloro-3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[4-chloro-3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-2-amine
PubChem CID4038280
Molecular FormulaC13H10ClF3N4
Molecular Weight314.70 g/mol
Exact Mass314.05
IUPAC Name4-[4-chloro-3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-2-amine
SMILESNc1nc2c(c(-c3ccc(Cl)c(C(F)(F)F)c3)n1)CCN2
InChIInChI=1S/C13H10ClF3N4/c14-9-2-1-6(5-8(9)13(15,16)17)10-7-3-4-19-11(7)21-12(18)20-10/h1-2,5H,3-4H2,(H3,18,19,20,21)
InChIKeyUBCDHSCDWNCMEU-UHFFFAOYSA-N
XLogP3.37
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.70
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-chloro-3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-2-amine?
The IUPAC name of 4-[4-chloro-3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-2-amine (CID 4038280) is 4-[4-chloro-3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-2-amine.
What is the SMILES notation for 4-[4-chloro-3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-2-amine?
The canonical SMILES for 4-[4-chloro-3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-2-amine is Nc1nc2c(c(-c3ccc(Cl)c(C(F)(F)F)c3)n1)CCN2.
What is the InChIKey of 4-[4-chloro-3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-2-amine?
The InChIKey is UBCDHSCDWNCMEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClF3N4/c14-9-2-1-6(5-8(9)13(15,16)17)10-7-3-4-19-11(7)21-12(18)20-10/h1-2,5H,3-4H2,(H3,18,19,20,21).
What are the key properties of 4-[4-chloro-3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-2-amine?
4-[4-chloro-3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-2-amine has a molecular weight of 314.70 g/mol, XLogP of 3.37, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-chloro-3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 4038280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).