1-methyl-1-piperidin-4-yl-4-(pyrimidine-5-carbonylamino)piperidin-1-ium-4-carboxylate

C17H25N5O3 — CID 67534446

IUPAC1-methyl-1-piperidin-4-yl-4-(pyrimidine-5-carbonylamino)piperidin-1-ium-4-carboxylate
SMILESC[N+]1(C2CCNCC2)CCC(NC(=O)c2cncnc2)(C(=O)[O-])CC1
InChIInChI=1S/C17H25N5O3/c1-22(14-2-6-18-7-3-14)8-4-17(5-9-22,16(24)25)21-15(23)13-10-19-12-20-11-13/h10-12,14,18H,2-9H2,1H3,(H-,21,23,24,25)
InChIKeyJDDDBCNDVGGFBT-UHFFFAOYSA-N
MW347.42 g/mol
LogP-1.31
Rot. Bonds4

About 1-methyl-1-piperidin-4-yl-4-(pyrimidine-5-carbonylamino)piperidin-1-ium-4-carboxylate

1-methyl-1-piperidin-4-yl-4-(pyrimidine-5-carbonylamino)piperidin-1-ium-4-carboxylate (PubChem CID 67534446) has the molecular formula C17H25N5O3 and a molecular weight of 347.42 g/mol. Its IUPAC name is 1-methyl-1-piperidin-4-yl-4-(pyrimidine-5-carbonylamino)piperidin-1-ium-4-carboxylate.

Molecular Properties

Compound Name1-methyl-1-piperidin-4-yl-4-(pyrimidine-5-carbonylamino)piperidin-1-ium-4-carboxylate
PubChem CID67534446
Molecular FormulaC17H25N5O3
Molecular Weight347.42 g/mol
Exact Mass347.20
IUPAC Name1-methyl-1-piperidin-4-yl-4-(pyrimidine-5-carbonylamino)piperidin-1-ium-4-carboxylate
SMILESC[N+]1(C2CCNCC2)CCC(NC(=O)c2cncnc2)(C(=O)[O-])CC1
InChIInChI=1S/C17H25N5O3/c1-22(14-2-6-18-7-3-14)8-4-17(5-9-22,16(24)25)21-15(23)13-10-19-12-20-11-13/h10-12,14,18H,2-9H2,1H3,(H-,21,23,24,25)
InChIKeyJDDDBCNDVGGFBT-UHFFFAOYSA-N
XLogP-1.31
TPSA107.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 5-1.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-piperidin-4-yl-4-(pyrimidine-5-carbonylamino)piperidin-1-ium-4-carboxylate?
The IUPAC name of 1-methyl-1-piperidin-4-yl-4-(pyrimidine-5-carbonylamino)piperidin-1-ium-4-carboxylate (CID 67534446) is 1-methyl-1-piperidin-4-yl-4-(pyrimidine-5-carbonylamino)piperidin-1-ium-4-carboxylate.
What is the SMILES notation for 1-methyl-1-piperidin-4-yl-4-(pyrimidine-5-carbonylamino)piperidin-1-ium-4-carboxylate?
The canonical SMILES for 1-methyl-1-piperidin-4-yl-4-(pyrimidine-5-carbonylamino)piperidin-1-ium-4-carboxylate is C[N+]1(C2CCNCC2)CCC(NC(=O)c2cncnc2)(C(=O)[O-])CC1.
What is the InChIKey of 1-methyl-1-piperidin-4-yl-4-(pyrimidine-5-carbonylamino)piperidin-1-ium-4-carboxylate?
The InChIKey is JDDDBCNDVGGFBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5O3/c1-22(14-2-6-18-7-3-14)8-4-17(5-9-22,16(24)25)21-15(23)13-10-19-12-20-11-13/h10-12,14,18H,2-9H2,1H3,(H-,21,23,24,25).
What are the key properties of 1-methyl-1-piperidin-4-yl-4-(pyrimidine-5-carbonylamino)piperidin-1-ium-4-carboxylate?
1-methyl-1-piperidin-4-yl-4-(pyrimidine-5-carbonylamino)piperidin-1-ium-4-carboxylate has a molecular weight of 347.42 g/mol, XLogP of -1.31, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-piperidin-4-yl-4-(pyrimidine-5-carbonylamino)piperidin-1-ium-4-carboxylate is sourced from PubChem (CID 67534446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).