N-[2-(3-hydroxypropylsulfanyl)ethyl]-1-pyrimidin-2-ylpyrrolidine-2-carboxamide

C14H22N4O2S — CID 103801069

IUPACN-[2-(3-hydroxypropylsulfanyl)ethyl]-1-pyrimidin-2-ylpyrrolidine-2-carboxamide
SMILESO=C(NCCSCCCO)C1CCCN1c1ncccn1
InChIInChI=1S/C14H22N4O2S/c19-9-3-10-21-11-7-15-13(20)12-4-1-8-18(12)14-16-5-2-6-17-14/h2,5-6,12,19H,1,3-4,7-11H2,(H,15,20)
InChIKeyUUCZUVOCLRHQMN-UHFFFAOYSA-N
MW310.42 g/mol
LogP0.68
Rot. Bonds8

About N-[2-(3-hydroxypropylsulfanyl)ethyl]-1-pyrimidin-2-ylpyrrolidine-2-carboxamide

N-[2-(3-hydroxypropylsulfanyl)ethyl]-1-pyrimidin-2-ylpyrrolidine-2-carboxamide (PubChem CID 103801069) has the molecular formula C14H22N4O2S and a molecular weight of 310.42 g/mol. Its IUPAC name is N-[2-(3-hydroxypropylsulfanyl)ethyl]-1-pyrimidin-2-ylpyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[2-(3-hydroxypropylsulfanyl)ethyl]-1-pyrimidin-2-ylpyrrolidine-2-carboxamide
PubChem CID103801069
Molecular FormulaC14H22N4O2S
Molecular Weight310.42 g/mol
Exact Mass310.15
IUPAC NameN-[2-(3-hydroxypropylsulfanyl)ethyl]-1-pyrimidin-2-ylpyrrolidine-2-carboxamide
SMILESO=C(NCCSCCCO)C1CCCN1c1ncccn1
InChIInChI=1S/C14H22N4O2S/c19-9-3-10-21-11-7-15-13(20)12-4-1-8-18(12)14-16-5-2-6-17-14/h2,5-6,12,19H,1,3-4,7-11H2,(H,15,20)
InChIKeyUUCZUVOCLRHQMN-UHFFFAOYSA-N
XLogP0.68
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3-hydroxypropylsulfanyl)ethyl]-1-pyrimidin-2-ylpyrrolidine-2-carboxamide?
The IUPAC name of N-[2-(3-hydroxypropylsulfanyl)ethyl]-1-pyrimidin-2-ylpyrrolidine-2-carboxamide (CID 103801069) is N-[2-(3-hydroxypropylsulfanyl)ethyl]-1-pyrimidin-2-ylpyrrolidine-2-carboxamide.
What is the SMILES notation for N-[2-(3-hydroxypropylsulfanyl)ethyl]-1-pyrimidin-2-ylpyrrolidine-2-carboxamide?
The canonical SMILES for N-[2-(3-hydroxypropylsulfanyl)ethyl]-1-pyrimidin-2-ylpyrrolidine-2-carboxamide is O=C(NCCSCCCO)C1CCCN1c1ncccn1.
What is the InChIKey of N-[2-(3-hydroxypropylsulfanyl)ethyl]-1-pyrimidin-2-ylpyrrolidine-2-carboxamide?
The InChIKey is UUCZUVOCLRHQMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O2S/c19-9-3-10-21-11-7-15-13(20)12-4-1-8-18(12)14-16-5-2-6-17-14/h2,5-6,12,19H,1,3-4,7-11H2,(H,15,20).
What are the key properties of N-[2-(3-hydroxypropylsulfanyl)ethyl]-1-pyrimidin-2-ylpyrrolidine-2-carboxamide?
N-[2-(3-hydroxypropylsulfanyl)ethyl]-1-pyrimidin-2-ylpyrrolidine-2-carboxamide has a molecular weight of 310.42 g/mol, XLogP of 0.68, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-hydroxypropylsulfanyl)ethyl]-1-pyrimidin-2-ylpyrrolidine-2-carboxamide is sourced from PubChem (CID 103801069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).