N-[2-(cyclohexen-1-yl)ethyl]-3-(2-hydroxyethyl)-1-pyrimidin-2-ylpyrrolidine-3-carboxamide

C19H28N4O2 — CID 91923633

IUPACN-[2-(cyclohexen-1-yl)ethyl]-3-(2-hydroxyethyl)-1-pyrimidin-2-ylpyrrolidine-3-carboxamide
SMILESO=C(NCCC1=CCCCC1)C1(CCO)CCN(c2ncccn2)C1
InChIInChI=1S/C19H28N4O2/c24-14-9-19(8-13-23(15-19)18-21-10-4-11-22-18)17(25)20-12-7-16-5-2-1-3-6-16/h4-5,10-11,24H,1-3,6-9,12-15H2,(H,20,25)
InChIKeyPNBHSXNUNMBTOZ-UHFFFAOYSA-N
MW344.46 g/mol
LogP2.06
Rot. Bonds7

About N-[2-(cyclohexen-1-yl)ethyl]-3-(2-hydroxyethyl)-1-pyrimidin-2-ylpyrrolidine-3-carboxamide

N-[2-(cyclohexen-1-yl)ethyl]-3-(2-hydroxyethyl)-1-pyrimidin-2-ylpyrrolidine-3-carboxamide (PubChem CID 91923633) has the molecular formula C19H28N4O2 and a molecular weight of 344.46 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-3-(2-hydroxyethyl)-1-pyrimidin-2-ylpyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-3-(2-hydroxyethyl)-1-pyrimidin-2-ylpyrrolidine-3-carboxamide
PubChem CID91923633
Molecular FormulaC19H28N4O2
Molecular Weight344.46 g/mol
Exact Mass344.22
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-3-(2-hydroxyethyl)-1-pyrimidin-2-ylpyrrolidine-3-carboxamide
SMILESO=C(NCCC1=CCCCC1)C1(CCO)CCN(c2ncccn2)C1
InChIInChI=1S/C19H28N4O2/c24-14-9-19(8-13-23(15-19)18-21-10-4-11-22-18)17(25)20-12-7-16-5-2-1-3-6-16/h4-5,10-11,24H,1-3,6-9,12-15H2,(H,20,25)
InChIKeyPNBHSXNUNMBTOZ-UHFFFAOYSA-N
XLogP2.06
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 52.06
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 N-[2-(cyclohexen-1-yl)ethyl]-3-(2-hydroxyethyl)-1-pyrimidin-2-ylpyrrolidine-3-carboxamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-3-(2-hydroxyethyl)-1-pyrimidin-2-ylpyrrolidine-3-carboxamide (CID 91923633) is N-[2-(cyclohexen-1-yl)ethyl]-3-(2-hydroxyethyl)-1-pyrimidin-2-ylpyrrolidine-3-carboxamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-3-(2-hydroxyethyl)-1-pyrimidin-2-ylpyrrolidine-3-carboxamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-3-(2-hydroxyethyl)-1-pyrimidin-2-ylpyrrolidine-3-carboxamide is O=C(NCCC1=CCCCC1)C1(CCO)CCN(c2ncccn2)C1.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-3-(2-hydroxyethyl)-1-pyrimidin-2-ylpyrrolidine-3-carboxamide?
The InChIKey is PNBHSXNUNMBTOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O2/c24-14-9-19(8-13-23(15-19)18-21-10-4-11-22-18)17(25)20-12-7-16-5-2-1-3-6-16/h4-5,10-11,24H,1-3,6-9,12-15H2,(H,20,25).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-3-(2-hydroxyethyl)-1-pyrimidin-2-ylpyrrolidine-3-carboxamide?
N-[2-(cyclohexen-1-yl)ethyl]-3-(2-hydroxyethyl)-1-pyrimidin-2-ylpyrrolidine-3-carboxamide has a molecular weight of 344.46 g/mol, XLogP of 2.06, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-3-(2-hydroxyethyl)-1-pyrimidin-2-ylpyrrolidine-3-carboxamide is sourced from PubChem (CID 91923633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).