7-[2-chloro-4-(trifluoromethyl)phenyl]-2-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidine

C14H11ClF3N3 — CID 141077060

IUPAC7-[2-chloro-4-(trifluoromethyl)phenyl]-2-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidine
SMILESCc1ncc2c(n1)N(c1ccc(C(F)(F)F)cc1Cl)CC2
InChIInChI=1S/C14H11ClF3N3/c1-8-19-7-9-4-5-21(13(9)20-8)12-3-2-10(6-11(12)15)14(16,17)18/h2-3,6-7H,4-5H2,1H3
InChIKeyDJIPWXGCIHCDGJ-UHFFFAOYSA-N
MW313.71 g/mol
LogP4.15
Rot. Bonds1

About 7-[2-chloro-4-(trifluoromethyl)phenyl]-2-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidine

7-[2-chloro-4-(trifluoromethyl)phenyl]-2-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidine (PubChem CID 141077060) has the molecular formula C14H11ClF3N3 and a molecular weight of 313.71 g/mol. Its IUPAC name is 7-[2-chloro-4-(trifluoromethyl)phenyl]-2-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name7-[2-chloro-4-(trifluoromethyl)phenyl]-2-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidine
PubChem CID141077060
Molecular FormulaC14H11ClF3N3
Molecular Weight313.71 g/mol
Exact Mass313.06
IUPAC Name7-[2-chloro-4-(trifluoromethyl)phenyl]-2-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidine
SMILESCc1ncc2c(n1)N(c1ccc(C(F)(F)F)cc1Cl)CC2
InChIInChI=1S/C14H11ClF3N3/c1-8-19-7-9-4-5-21(13(9)20-8)12-3-2-10(6-11(12)15)14(16,17)18/h2-3,6-7H,4-5H2,1H3
InChIKeyDJIPWXGCIHCDGJ-UHFFFAOYSA-N
XLogP4.15
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.71
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-[2-chloro-4-(trifluoromethyl)phenyl]-2-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidine?
The IUPAC name of 7-[2-chloro-4-(trifluoromethyl)phenyl]-2-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidine (CID 141077060) is 7-[2-chloro-4-(trifluoromethyl)phenyl]-2-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 7-[2-chloro-4-(trifluoromethyl)phenyl]-2-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 7-[2-chloro-4-(trifluoromethyl)phenyl]-2-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidine is Cc1ncc2c(n1)N(c1ccc(C(F)(F)F)cc1Cl)CC2.
What is the InChIKey of 7-[2-chloro-4-(trifluoromethyl)phenyl]-2-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidine?
The InChIKey is DJIPWXGCIHCDGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClF3N3/c1-8-19-7-9-4-5-21(13(9)20-8)12-3-2-10(6-11(12)15)14(16,17)18/h2-3,6-7H,4-5H2,1H3.
What are the key properties of 7-[2-chloro-4-(trifluoromethyl)phenyl]-2-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidine?
7-[2-chloro-4-(trifluoromethyl)phenyl]-2-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidine has a molecular weight of 313.71 g/mol, XLogP of 4.15, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-chloro-4-(trifluoromethyl)phenyl]-2-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 141077060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).