2-N,2-N-dimethyl-4-N-[1-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]methyl]pyrrolidin-3-yl]pyrimidine-2,4-diamine

C14H18F3N7O — CID 172900532

IUPAC2-N,2-N-dimethyl-4-N-[1-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]methyl]pyrrolidin-3-yl]pyrimidine-2,4-diamine
SMILESCN(C)c1nccc(NC2CCN(Cc3nnc(C(F)(F)F)o3)C2)n1
InChIInChI=1S/C14H18F3N7O/c1-23(2)13-18-5-3-10(20-13)19-9-4-6-24(7-9)8-11-21-22-12(25-11)14(15,16)17/h3,5,9H,4,6-8H2,1-2H3,(H,18,19,20)
InChIKeyDQTDABASSLBWKC-UHFFFAOYSA-N
MW357.34 g/mol
LogP1.63
Rot. Bonds5

About 2-N,2-N-dimethyl-4-N-[1-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]methyl]pyrrolidin-3-yl]pyrimidine-2,4-diamine

2-N,2-N-dimethyl-4-N-[1-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]methyl]pyrrolidin-3-yl]pyrimidine-2,4-diamine (PubChem CID 172900532) has the molecular formula C14H18F3N7O and a molecular weight of 357.34 g/mol. Its IUPAC name is 2-N,2-N-dimethyl-4-N-[1-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]methyl]pyrrolidin-3-yl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N,2-N-dimethyl-4-N-[1-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]methyl]pyrrolidin-3-yl]pyrimidine-2,4-diamine
PubChem CID172900532
Molecular FormulaC14H18F3N7O
Molecular Weight357.34 g/mol
Exact Mass357.15
IUPAC Name2-N,2-N-dimethyl-4-N-[1-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]methyl]pyrrolidin-3-yl]pyrimidine-2,4-diamine
SMILESCN(C)c1nccc(NC2CCN(Cc3nnc(C(F)(F)F)o3)C2)n1
InChIInChI=1S/C14H18F3N7O/c1-23(2)13-18-5-3-10(20-13)19-9-4-6-24(7-9)8-11-21-22-12(25-11)14(15,16)17/h3,5,9H,4,6-8H2,1-2H3,(H,18,19,20)
InChIKeyDQTDABASSLBWKC-UHFFFAOYSA-N
XLogP1.63
TPSA83.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.34
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-N,2-N-dimethyl-4-N-[1-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]methyl]pyrrolidin-3-yl]pyrimidine-2,4-diamine?
The IUPAC name of 2-N,2-N-dimethyl-4-N-[1-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]methyl]pyrrolidin-3-yl]pyrimidine-2,4-diamine (CID 172900532) is 2-N,2-N-dimethyl-4-N-[1-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]methyl]pyrrolidin-3-yl]pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N,2-N-dimethyl-4-N-[1-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]methyl]pyrrolidin-3-yl]pyrimidine-2,4-diamine?
The canonical SMILES for 2-N,2-N-dimethyl-4-N-[1-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]methyl]pyrrolidin-3-yl]pyrimidine-2,4-diamine is CN(C)c1nccc(NC2CCN(Cc3nnc(C(F)(F)F)o3)C2)n1.
What is the InChIKey of 2-N,2-N-dimethyl-4-N-[1-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]methyl]pyrrolidin-3-yl]pyrimidine-2,4-diamine?
The InChIKey is DQTDABASSLBWKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N7O/c1-23(2)13-18-5-3-10(20-13)19-9-4-6-24(7-9)8-11-21-22-12(25-11)14(15,16)17/h3,5,9H,4,6-8H2,1-2H3,(H,18,19,20).
What are the key properties of 2-N,2-N-dimethyl-4-N-[1-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]methyl]pyrrolidin-3-yl]pyrimidine-2,4-diamine?
2-N,2-N-dimethyl-4-N-[1-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]methyl]pyrrolidin-3-yl]pyrimidine-2,4-diamine has a molecular weight of 357.34 g/mol, XLogP of 1.63, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,2-N-dimethyl-4-N-[1-[[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]methyl]pyrrolidin-3-yl]pyrimidine-2,4-diamine is sourced from PubChem (CID 172900532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).