1-(2-aminopyrimidin-4-yl)-3-(3-methylbut-2-enyl)piperidine-3-carboxylic acid

C15H22N4O2 — CID 72859792

IUPAC1-(2-aminopyrimidin-4-yl)-3-(3-methylbut-2-enyl)piperidine-3-carboxylic acid
SMILESCC(C)=CCC1(C(=O)O)CCCN(c2ccnc(N)n2)C1
InChIInChI=1S/C15H22N4O2/c1-11(2)4-7-15(13(20)21)6-3-9-19(10-15)12-5-8-17-14(16)18-12/h4-5,8H,3,6-7,9-10H2,1-2H3,(H,20,21)(H2,16,17,18)
InChIKeyPLVWNSBIGNXKQW-UHFFFAOYSA-N
MW290.37 g/mol
LogP2.09
Rot. Bonds4

About 1-(2-aminopyrimidin-4-yl)-3-(3-methylbut-2-enyl)piperidine-3-carboxylic acid

1-(2-aminopyrimidin-4-yl)-3-(3-methylbut-2-enyl)piperidine-3-carboxylic acid (PubChem CID 72859792) has the molecular formula C15H22N4O2 and a molecular weight of 290.37 g/mol. Its IUPAC name is 1-(2-aminopyrimidin-4-yl)-3-(3-methylbut-2-enyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-aminopyrimidin-4-yl)-3-(3-methylbut-2-enyl)piperidine-3-carboxylic acid
PubChem CID72859792
Molecular FormulaC15H22N4O2
Molecular Weight290.37 g/mol
Exact Mass290.17
IUPAC Name1-(2-aminopyrimidin-4-yl)-3-(3-methylbut-2-enyl)piperidine-3-carboxylic acid
SMILESCC(C)=CCC1(C(=O)O)CCCN(c2ccnc(N)n2)C1
InChIInChI=1S/C15H22N4O2/c1-11(2)4-7-15(13(20)21)6-3-9-19(10-15)12-5-8-17-14(16)18-12/h4-5,8H,3,6-7,9-10H2,1-2H3,(H,20,21)(H2,16,17,18)
InChIKeyPLVWNSBIGNXKQW-UHFFFAOYSA-N
XLogP2.09
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.37
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-aminopyrimidin-4-yl)-3-(3-methylbut-2-enyl)piperidine-3-carboxylic acid?
The IUPAC name of 1-(2-aminopyrimidin-4-yl)-3-(3-methylbut-2-enyl)piperidine-3-carboxylic acid (CID 72859792) is 1-(2-aminopyrimidin-4-yl)-3-(3-methylbut-2-enyl)piperidine-3-carboxylic acid.
What is the SMILES notation for 1-(2-aminopyrimidin-4-yl)-3-(3-methylbut-2-enyl)piperidine-3-carboxylic acid?
The canonical SMILES for 1-(2-aminopyrimidin-4-yl)-3-(3-methylbut-2-enyl)piperidine-3-carboxylic acid is CC(C)=CCC1(C(=O)O)CCCN(c2ccnc(N)n2)C1.
What is the InChIKey of 1-(2-aminopyrimidin-4-yl)-3-(3-methylbut-2-enyl)piperidine-3-carboxylic acid?
The InChIKey is PLVWNSBIGNXKQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O2/c1-11(2)4-7-15(13(20)21)6-3-9-19(10-15)12-5-8-17-14(16)18-12/h4-5,8H,3,6-7,9-10H2,1-2H3,(H,20,21)(H2,16,17,18).
What are the key properties of 1-(2-aminopyrimidin-4-yl)-3-(3-methylbut-2-enyl)piperidine-3-carboxylic acid?
1-(2-aminopyrimidin-4-yl)-3-(3-methylbut-2-enyl)piperidine-3-carboxylic acid has a molecular weight of 290.37 g/mol, XLogP of 2.09, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminopyrimidin-4-yl)-3-(3-methylbut-2-enyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 72859792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).