2-[(3R)-1-[2-(2,2-dimethylpropylamino)pyrimidin-4-yl]pyrrolidin-3-yl]guanidine;bis(2,2,2-trifluoroacetic acid)

C18H27F6N7O4 — CID 155517879

IUPAC2-[(3R)-1-[2-(2,2-dimethylpropylamino)pyrimidin-4-yl]pyrrolidin-3-yl]guanidine;bis(2,2,2-trifluoroacetic acid)
SMILESCC(C)(C)CNc1nccc(N2CC[C@@H](N=C(N)N)C2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C14H25N7.2C2HF3O2/c1-14(2,3)9-18-13-17-6-4-11(20-13)21-7-5-10(8-21)19-12(15)16;2*3-2(4,5)1(6)7/h4,6,10H,5,7-9H2,1-3H3,(H4,15,16,19)(H,17,18,20);2*(H,6,7)/t10-;;/m1../s1
InChIKeyCXPRLKXVJXKVJM-YQFADDPSSA-N
MW519.45 g/mol
LogP2.05
Rot. Bonds4

About 2-[(3R)-1-[2-(2,2-dimethylpropylamino)pyrimidin-4-yl]pyrrolidin-3-yl]guanidine;bis(2,2,2-trifluoroacetic acid)

2-[(3R)-1-[2-(2,2-dimethylpropylamino)pyrimidin-4-yl]pyrrolidin-3-yl]guanidine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155517879) has the molecular formula C18H27F6N7O4 and a molecular weight of 519.45 g/mol. Its IUPAC name is 2-[(3R)-1-[2-(2,2-dimethylpropylamino)pyrimidin-4-yl]pyrrolidin-3-yl]guanidine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-[(3R)-1-[2-(2,2-dimethylpropylamino)pyrimidin-4-yl]pyrrolidin-3-yl]guanidine;bis(2,2,2-trifluoroacetic acid)
PubChem CID155517879
Molecular FormulaC18H27F6N7O4
Molecular Weight519.45 g/mol
Exact Mass519.20
IUPAC Name2-[(3R)-1-[2-(2,2-dimethylpropylamino)pyrimidin-4-yl]pyrrolidin-3-yl]guanidine;bis(2,2,2-trifluoroacetic acid)
SMILESCC(C)(C)CNc1nccc(N2CC[C@@H](N=C(N)N)C2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C14H25N7.2C2HF3O2/c1-14(2,3)9-18-13-17-6-4-11(20-13)21-7-5-10(8-21)19-12(15)16;2*3-2(4,5)1(6)7/h4,6,10H,5,7-9H2,1-3H3,(H4,15,16,19)(H,17,18,20);2*(H,6,7)/t10-;;/m1../s1
InChIKeyCXPRLKXVJXKVJM-YQFADDPSSA-N
XLogP2.05
TPSA180.05 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.45
LogP ≤ 52.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1-[2-(2,2-dimethylpropylamino)pyrimidin-4-yl]pyrrolidin-3-yl]guanidine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-[(3R)-1-[2-(2,2-dimethylpropylamino)pyrimidin-4-yl]pyrrolidin-3-yl]guanidine;bis(2,2,2-trifluoroacetic acid) (CID 155517879) is 2-[(3R)-1-[2-(2,2-dimethylpropylamino)pyrimidin-4-yl]pyrrolidin-3-yl]guanidine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-[(3R)-1-[2-(2,2-dimethylpropylamino)pyrimidin-4-yl]pyrrolidin-3-yl]guanidine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-[(3R)-1-[2-(2,2-dimethylpropylamino)pyrimidin-4-yl]pyrrolidin-3-yl]guanidine;bis(2,2,2-trifluoroacetic acid) is CC(C)(C)CNc1nccc(N2CC[C@@H](N=C(N)N)C2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[(3R)-1-[2-(2,2-dimethylpropylamino)pyrimidin-4-yl]pyrrolidin-3-yl]guanidine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is CXPRLKXVJXKVJM-YQFADDPSSA-N. The full InChI is InChI=1S/C14H25N7.2C2HF3O2/c1-14(2,3)9-18-13-17-6-4-11(20-13)21-7-5-10(8-21)19-12(15)16;2*3-2(4,5)1(6)7/h4,6,10H,5,7-9H2,1-3H3,(H4,15,16,19)(H,17,18,20);2*(H,6,7)/t10-;;/m1../s1.
What are the key properties of 2-[(3R)-1-[2-(2,2-dimethylpropylamino)pyrimidin-4-yl]pyrrolidin-3-yl]guanidine;bis(2,2,2-trifluoroacetic acid)?
2-[(3R)-1-[2-(2,2-dimethylpropylamino)pyrimidin-4-yl]pyrrolidin-3-yl]guanidine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 519.45 g/mol, XLogP of 2.05, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-1-[2-(2,2-dimethylpropylamino)pyrimidin-4-yl]pyrrolidin-3-yl]guanidine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155517879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).