4-[2-(2,2-dimethylpropylamino)pyrimidin-4-yl]piperazine-1-carboximidamide;bis(2,2,2-trifluoroacetic acid)

C18H27F6N7O4 — CID 155552101

IUPAC4-[2-(2,2-dimethylpropylamino)pyrimidin-4-yl]piperazine-1-carboximidamide;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.[H]/N=C(\N)N1CCN(c2ccnc(NCC(C)(C)C)n2)CC1
InChIInChI=1S/C14H25N7.2C2HF3O2/c1-14(2,3)10-18-13-17-5-4-11(19-13)20-6-8-21(9-7-20)12(15)16;2*3-2(4,5)1(6)7/h4-5H,6-10H2,1-3H3,(H3,15,16)(H,17,18,19);2*(H,6,7)
InChIKeyDVONFQOOYIDACY-UHFFFAOYSA-N
MW519.45 g/mol
LogP2.22
Rot. Bonds3

About 4-[2-(2,2-dimethylpropylamino)pyrimidin-4-yl]piperazine-1-carboximidamide;bis(2,2,2-trifluoroacetic acid)

4-[2-(2,2-dimethylpropylamino)pyrimidin-4-yl]piperazine-1-carboximidamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155552101) has the molecular formula C18H27F6N7O4 and a molecular weight of 519.45 g/mol. Its IUPAC name is 4-[2-(2,2-dimethylpropylamino)pyrimidin-4-yl]piperazine-1-carboximidamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name4-[2-(2,2-dimethylpropylamino)pyrimidin-4-yl]piperazine-1-carboximidamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID155552101
Molecular FormulaC18H27F6N7O4
Molecular Weight519.45 g/mol
Exact Mass519.20
IUPAC Name4-[2-(2,2-dimethylpropylamino)pyrimidin-4-yl]piperazine-1-carboximidamide;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.[H]/N=C(\N)N1CCN(c2ccnc(NCC(C)(C)C)n2)CC1
InChIInChI=1S/C14H25N7.2C2HF3O2/c1-14(2,3)10-18-13-17-5-4-11(19-13)20-6-8-21(9-7-20)12(15)16;2*3-2(4,5)1(6)7/h4-5H,6-10H2,1-3H3,(H3,15,16)(H,17,18,19);2*(H,6,7)
InChIKeyDVONFQOOYIDACY-UHFFFAOYSA-N
XLogP2.22
TPSA168.76 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.45
LogP ≤ 52.22
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 4-[2-(2,2-dimethylpropylamino)pyrimidin-4-yl]piperazine-1-carboximidamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 4-[2-(2,2-dimethylpropylamino)pyrimidin-4-yl]piperazine-1-carboximidamide;bis(2,2,2-trifluoroacetic acid) (CID 155552101) is 4-[2-(2,2-dimethylpropylamino)pyrimidin-4-yl]piperazine-1-carboximidamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 4-[2-(2,2-dimethylpropylamino)pyrimidin-4-yl]piperazine-1-carboximidamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 4-[2-(2,2-dimethylpropylamino)pyrimidin-4-yl]piperazine-1-carboximidamide;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.[H]/N=C(\N)N1CCN(c2ccnc(NCC(C)(C)C)n2)CC1.
What is the InChIKey of 4-[2-(2,2-dimethylpropylamino)pyrimidin-4-yl]piperazine-1-carboximidamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is DVONFQOOYIDACY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N7.2C2HF3O2/c1-14(2,3)10-18-13-17-5-4-11(19-13)20-6-8-21(9-7-20)12(15)16;2*3-2(4,5)1(6)7/h4-5H,6-10H2,1-3H3,(H3,15,16)(H,17,18,19);2*(H,6,7).
What are the key properties of 4-[2-(2,2-dimethylpropylamino)pyrimidin-4-yl]piperazine-1-carboximidamide;bis(2,2,2-trifluoroacetic acid)?
4-[2-(2,2-dimethylpropylamino)pyrimidin-4-yl]piperazine-1-carboximidamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 519.45 g/mol, XLogP of 2.22, 3 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,2-dimethylpropylamino)pyrimidin-4-yl]piperazine-1-carboximidamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155552101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).