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

C17H14ClF6N3 — CID 91470795

IUPAC7-[2,4-bis(trifluoromethyl)phenyl]-4-chloro-5-ethyl-2-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidine
SMILESCCC1CN(c2ccc(C(F)(F)F)cc2C(F)(F)F)c2nc(C)nc(Cl)c21
InChIInChI=1S/C17H14ClF6N3/c1-3-9-7-27(15-13(9)14(18)25-8(2)26-15)12-5-4-10(16(19,20)21)6-11(12)17(22,23)24/h4-6,9H,3,7H2,1-2H3
InChIKeyCSTABSJWKUSHIK-UHFFFAOYSA-N
MW409.76 g/mol
LogP6.12
Rot. Bonds2

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

7-[2,4-bis(trifluoromethyl)phenyl]-4-chloro-5-ethyl-2-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidine (PubChem CID 91470795) has the molecular formula C17H14ClF6N3 and a molecular weight of 409.76 g/mol. Its IUPAC name is 7-[2,4-bis(trifluoromethyl)phenyl]-4-chloro-5-ethyl-2-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name7-[2,4-bis(trifluoromethyl)phenyl]-4-chloro-5-ethyl-2-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidine
PubChem CID91470795
Molecular FormulaC17H14ClF6N3
Molecular Weight409.76 g/mol
Exact Mass409.08
IUPAC Name7-[2,4-bis(trifluoromethyl)phenyl]-4-chloro-5-ethyl-2-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidine
SMILESCCC1CN(c2ccc(C(F)(F)F)cc2C(F)(F)F)c2nc(C)nc(Cl)c21
InChIInChI=1S/C17H14ClF6N3/c1-3-9-7-27(15-13(9)14(18)25-8(2)26-15)12-5-4-10(16(19,20)21)6-11(12)17(22,23)24/h4-6,9H,3,7H2,1-2H3
InChIKeyCSTABSJWKUSHIK-UHFFFAOYSA-N
XLogP6.12
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.76
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[7-[2,4-bis(trifluoromethyl)phenyl]-4-chloro-2-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-5-yl]ethyl methanesulfonate
CID 87781349
8-[2,4-bis(trifluoromethyl)phenyl]-N-heptan-4-yl-2-methyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-4-amine
CID 87843052
1-[2,4-bis(trifluoromethyl)phenyl]-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridine
CID 141103319
3-[7-[2,4-bis(trifluoromethyl)phenyl]-2-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]-3-cyclopropyl-N-methylpropan-1-amine
CID 174471215
1-[2,4-bis(trifluoromethyl)phenyl]pyrazol-4-amine
CID 153285852
[1-[4-chloro-2-(trifluoromethyl)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676964
1-[2-chloro-4-(trifluoromethyl)phenyl]-2,5-diethylpiperazine
CID 64941210
[1-[2,4-bis(trifluoromethyl)phenyl]imidazol-4-yl]methanol
CID 125475269
1-[2-chloro-4-(trifluoromethyl)phenyl]-3-ethylpiperazine-2,5-dione
CID 64971404
1-[2,4-bis(trifluoromethyl)phenyl]piperazine
CID 86600709
[1-[2,4-bis(trifluoromethyl)phenyl]-1-[6-chloro-5-(2-hydroxyethyl)-2-methylpyrimidin-4-yl]-2-methylpropan-2-yl] carbamate
CID 152596318
4-(bromomethyl)-1-[2-chloro-4-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 168505671

Frequently Asked Questions

What is the IUPAC name of 7-[2,4-bis(trifluoromethyl)phenyl]-4-chloro-5-ethyl-2-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidine?
The IUPAC name of 7-[2,4-bis(trifluoromethyl)phenyl]-4-chloro-5-ethyl-2-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidine (CID 91470795) is 7-[2,4-bis(trifluoromethyl)phenyl]-4-chloro-5-ethyl-2-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 7-[2,4-bis(trifluoromethyl)phenyl]-4-chloro-5-ethyl-2-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 7-[2,4-bis(trifluoromethyl)phenyl]-4-chloro-5-ethyl-2-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidine is CCC1CN(c2ccc(C(F)(F)F)cc2C(F)(F)F)c2nc(C)nc(Cl)c21.
What is the InChIKey of 7-[2,4-bis(trifluoromethyl)phenyl]-4-chloro-5-ethyl-2-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidine?
The InChIKey is CSTABSJWKUSHIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClF6N3/c1-3-9-7-27(15-13(9)14(18)25-8(2)26-15)12-5-4-10(16(19,20)21)6-11(12)17(22,23)24/h4-6,9H,3,7H2,1-2H3.
What are the key properties of 7-[2,4-bis(trifluoromethyl)phenyl]-4-chloro-5-ethyl-2-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidine?
7-[2,4-bis(trifluoromethyl)phenyl]-4-chloro-5-ethyl-2-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidine has a molecular weight of 409.76 g/mol, XLogP of 6.12, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2,4-bis(trifluoromethyl)phenyl]-4-chloro-5-ethyl-2-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 91470795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).