N-[2-[1-[(E)-2-methylbut-2-enyl]piperidin-3-yl]ethyl]-6-oxo-1H-pyrimidine-5-carboxamide

C17H26N4O2 — CID 56710793

IUPACN-[2-[1-[(E)-2-methylbut-2-enyl]piperidin-3-yl]ethyl]-6-oxo-1H-pyrimidine-5-carboxamide
SMILESC/C=C(\C)CN1CCCC(CCNC(=O)c2cnc[nH]c2=O)C1
InChIInChI=1S/C17H26N4O2/c1-3-13(2)10-21-8-4-5-14(11-21)6-7-19-16(22)15-9-18-12-20-17(15)23/h3,9,12,14H,4-8,10-11H2,1-2H3,(H,19,22)(H,18,20,23)/b13-3+
InChIKeySSNZWJFKBHTUMA-QLKAYGNNSA-N
MW318.42 g/mol
LogP1.57
Rot. Bonds6

About N-[2-[1-[(E)-2-methylbut-2-enyl]piperidin-3-yl]ethyl]-6-oxo-1H-pyrimidine-5-carboxamide

N-[2-[1-[(E)-2-methylbut-2-enyl]piperidin-3-yl]ethyl]-6-oxo-1H-pyrimidine-5-carboxamide (PubChem CID 56710793) has the molecular formula C17H26N4O2 and a molecular weight of 318.42 g/mol. Its IUPAC name is N-[2-[1-[(E)-2-methylbut-2-enyl]piperidin-3-yl]ethyl]-6-oxo-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[2-[1-[(E)-2-methylbut-2-enyl]piperidin-3-yl]ethyl]-6-oxo-1H-pyrimidine-5-carboxamide
PubChem CID56710793
Molecular FormulaC17H26N4O2
Molecular Weight318.42 g/mol
Exact Mass318.21
IUPAC NameN-[2-[1-[(E)-2-methylbut-2-enyl]piperidin-3-yl]ethyl]-6-oxo-1H-pyrimidine-5-carboxamide
SMILESC/C=C(\C)CN1CCCC(CCNC(=O)c2cnc[nH]c2=O)C1
InChIInChI=1S/C17H26N4O2/c1-3-13(2)10-21-8-4-5-14(11-21)6-7-19-16(22)15-9-18-12-20-17(15)23/h3,9,12,14H,4-8,10-11H2,1-2H3,(H,19,22)(H,18,20,23)/b13-3+
InChIKeySSNZWJFKBHTUMA-QLKAYGNNSA-N
XLogP1.57
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 N-[2-[1-[(E)-2-methylbut-2-enyl]piperidin-3-yl]ethyl]-6-oxo-1H-pyrimidine-5-carboxamide?
The IUPAC name of N-[2-[1-[(E)-2-methylbut-2-enyl]piperidin-3-yl]ethyl]-6-oxo-1H-pyrimidine-5-carboxamide (CID 56710793) is N-[2-[1-[(E)-2-methylbut-2-enyl]piperidin-3-yl]ethyl]-6-oxo-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for N-[2-[1-[(E)-2-methylbut-2-enyl]piperidin-3-yl]ethyl]-6-oxo-1H-pyrimidine-5-carboxamide?
The canonical SMILES for N-[2-[1-[(E)-2-methylbut-2-enyl]piperidin-3-yl]ethyl]-6-oxo-1H-pyrimidine-5-carboxamide is C/C=C(\C)CN1CCCC(CCNC(=O)c2cnc[nH]c2=O)C1.
What is the InChIKey of N-[2-[1-[(E)-2-methylbut-2-enyl]piperidin-3-yl]ethyl]-6-oxo-1H-pyrimidine-5-carboxamide?
The InChIKey is SSNZWJFKBHTUMA-QLKAYGNNSA-N. The full InChI is InChI=1S/C17H26N4O2/c1-3-13(2)10-21-8-4-5-14(11-21)6-7-19-16(22)15-9-18-12-20-17(15)23/h3,9,12,14H,4-8,10-11H2,1-2H3,(H,19,22)(H,18,20,23)/b13-3+.
What are the key properties of N-[2-[1-[(E)-2-methylbut-2-enyl]piperidin-3-yl]ethyl]-6-oxo-1H-pyrimidine-5-carboxamide?
N-[2-[1-[(E)-2-methylbut-2-enyl]piperidin-3-yl]ethyl]-6-oxo-1H-pyrimidine-5-carboxamide has a molecular weight of 318.42 g/mol, XLogP of 1.57, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-[(E)-2-methylbut-2-enyl]piperidin-3-yl]ethyl]-6-oxo-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 56710793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).