2-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidine

C11H13F3N4 — CID 170364248

IUPAC2-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidine
SMILESC[C@H]1CCN1c1nc2c(c(C(F)(F)F)n1)CCN2
InChIInChI=1S/C11H13F3N4/c1-6-3-5-18(6)10-16-8(11(12,13)14)7-2-4-15-9(7)17-10/h6H,2-5H2,1H3,(H,15,16,17)/t6-/m0/s1
InChIKeySERVWLQNKSMIFQ-LURJTMIESA-N
MW258.25 g/mol
LogP2.06
Rot. Bonds1

About 2-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidine

2-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidine (PubChem CID 170364248) has the molecular formula C11H13F3N4 and a molecular weight of 258.25 g/mol. Its IUPAC name is 2-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name2-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidine
PubChem CID170364248
Molecular FormulaC11H13F3N4
Molecular Weight258.25 g/mol
Exact Mass258.11
IUPAC Name2-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidine
SMILESC[C@H]1CCN1c1nc2c(c(C(F)(F)F)n1)CCN2
InChIInChI=1S/C11H13F3N4/c1-6-3-5-18(6)10-16-8(11(12,13)14)7-2-4-15-9(7)17-10/h6H,2-5H2,1H3,(H,15,16,17)/t6-/m0/s1
InChIKeySERVWLQNKSMIFQ-LURJTMIESA-N
XLogP2.06
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.25
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidine?
The IUPAC name of 2-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidine (CID 170364248) is 2-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 2-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 2-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidine is C[C@H]1CCN1c1nc2c(c(C(F)(F)F)n1)CCN2.
What is the InChIKey of 2-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidine?
The InChIKey is SERVWLQNKSMIFQ-LURJTMIESA-N. The full InChI is InChI=1S/C11H13F3N4/c1-6-3-5-18(6)10-16-8(11(12,13)14)7-2-4-15-9(7)17-10/h6H,2-5H2,1H3,(H,15,16,17)/t6-/m0/s1.
What are the key properties of 2-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidine?
2-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidine has a molecular weight of 258.25 g/mol, XLogP of 2.06, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-methylazetidin-1-yl]-4-(trifluoromethyl)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 170364248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).