4-cycloheptyl-6-(3-piperidin-1-ylpropyl)pyrimidine-2-carbonitrile;2,2,2-trifluoroacetic acid

C22H31F3N4O2 — CID 11669354

IUPAC4-cycloheptyl-6-(3-piperidin-1-ylpropyl)pyrimidine-2-carbonitrile;2,2,2-trifluoroacetic acid
SMILESN#Cc1nc(CCCN2CCCCC2)cc(C2CCCCCC2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H30N4.C2HF3O2/c21-16-20-22-18(11-8-14-24-12-6-3-7-13-24)15-19(23-20)17-9-4-1-2-5-10-17;3-2(4,5)1(6)7/h15,17H,1-14H2;(H,6,7)
InChIKeyRMVLMOVLWFXELN-UHFFFAOYSA-N
MW440.51 g/mol
LogP4.84
Rot. Bonds5

About 4-cycloheptyl-6-(3-piperidin-1-ylpropyl)pyrimidine-2-carbonitrile;2,2,2-trifluoroacetic acid

4-cycloheptyl-6-(3-piperidin-1-ylpropyl)pyrimidine-2-carbonitrile;2,2,2-trifluoroacetic acid (PubChem CID 11669354) has the molecular formula C22H31F3N4O2 and a molecular weight of 440.51 g/mol. Its IUPAC name is 4-cycloheptyl-6-(3-piperidin-1-ylpropyl)pyrimidine-2-carbonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-cycloheptyl-6-(3-piperidin-1-ylpropyl)pyrimidine-2-carbonitrile;2,2,2-trifluoroacetic acid
PubChem CID11669354
Molecular FormulaC22H31F3N4O2
Molecular Weight440.51 g/mol
Exact Mass440.24
IUPAC Name4-cycloheptyl-6-(3-piperidin-1-ylpropyl)pyrimidine-2-carbonitrile;2,2,2-trifluoroacetic acid
SMILESN#Cc1nc(CCCN2CCCCC2)cc(C2CCCCCC2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H30N4.C2HF3O2/c21-16-20-22-18(11-8-14-24-12-6-3-7-13-24)15-19(23-20)17-9-4-1-2-5-10-17;3-2(4,5)1(6)7/h15,17H,1-14H2;(H,6,7)
InChIKeyRMVLMOVLWFXELN-UHFFFAOYSA-N
XLogP4.84
TPSA90.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.51
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-cycloheptyl-6-(3-piperidin-1-ylpropyl)pyrimidine-2-carbonitrile;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-cycloheptyl-6-(3-piperidin-1-ylpropyl)pyrimidine-2-carbonitrile;2,2,2-trifluoroacetic acid (CID 11669354) is 4-cycloheptyl-6-(3-piperidin-1-ylpropyl)pyrimidine-2-carbonitrile;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-cycloheptyl-6-(3-piperidin-1-ylpropyl)pyrimidine-2-carbonitrile;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-cycloheptyl-6-(3-piperidin-1-ylpropyl)pyrimidine-2-carbonitrile;2,2,2-trifluoroacetic acid is N#Cc1nc(CCCN2CCCCC2)cc(C2CCCCCC2)n1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-cycloheptyl-6-(3-piperidin-1-ylpropyl)pyrimidine-2-carbonitrile;2,2,2-trifluoroacetic acid?
The InChIKey is RMVLMOVLWFXELN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4.C2HF3O2/c21-16-20-22-18(11-8-14-24-12-6-3-7-13-24)15-19(23-20)17-9-4-1-2-5-10-17;3-2(4,5)1(6)7/h15,17H,1-14H2;(H,6,7).
What are the key properties of 4-cycloheptyl-6-(3-piperidin-1-ylpropyl)pyrimidine-2-carbonitrile;2,2,2-trifluoroacetic acid?
4-cycloheptyl-6-(3-piperidin-1-ylpropyl)pyrimidine-2-carbonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 440.51 g/mol, XLogP of 4.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cycloheptyl-6-(3-piperidin-1-ylpropyl)pyrimidine-2-carbonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 11669354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).