1-[3-[(3S)-3-(4-chlorophenyl)pyrrolidin-1-yl]propyl]-5-iodopyrimidine-2,4-dione

C17H19ClIN3O2 — CID 71160483

IUPAC1-[3-[(3S)-3-(4-chlorophenyl)pyrrolidin-1-yl]propyl]-5-iodopyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(CCCN2CC[C@@H](c3ccc(Cl)cc3)C2)cc1I
InChIInChI=1S/C17H19ClIN3O2/c18-14-4-2-12(3-5-14)13-6-9-21(10-13)7-1-8-22-11-15(19)16(23)20-17(22)24/h2-5,11,13H,1,6-10H2,(H,20,23,24)/t13-/m1/s1
InChIKeyUSNWPAWLUNLSRQ-CYBMUJFWSA-N
MW459.72 g/mol
LogP2.67
Rot. Bonds5

About 1-[3-[(3S)-3-(4-chlorophenyl)pyrrolidin-1-yl]propyl]-5-iodopyrimidine-2,4-dione

1-[3-[(3S)-3-(4-chlorophenyl)pyrrolidin-1-yl]propyl]-5-iodopyrimidine-2,4-dione (PubChem CID 71160483) has the molecular formula C17H19ClIN3O2 and a molecular weight of 459.72 g/mol. Its IUPAC name is 1-[3-[(3S)-3-(4-chlorophenyl)pyrrolidin-1-yl]propyl]-5-iodopyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[3-[(3S)-3-(4-chlorophenyl)pyrrolidin-1-yl]propyl]-5-iodopyrimidine-2,4-dione
PubChem CID71160483
Molecular FormulaC17H19ClIN3O2
Molecular Weight459.72 g/mol
Exact Mass459.02
IUPAC Name1-[3-[(3S)-3-(4-chlorophenyl)pyrrolidin-1-yl]propyl]-5-iodopyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(CCCN2CC[C@@H](c3ccc(Cl)cc3)C2)cc1I
InChIInChI=1S/C17H19ClIN3O2/c18-14-4-2-12(3-5-14)13-6-9-21(10-13)7-1-8-22-11-15(19)16(23)20-17(22)24/h2-5,11,13H,1,6-10H2,(H,20,23,24)/t13-/m1/s1
InChIKeyUSNWPAWLUNLSRQ-CYBMUJFWSA-N
XLogP2.67
TPSA58.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.72
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(3S)-3-(4-chlorophenyl)pyrrolidin-1-yl]propyl]-5-iodopyrimidine-2,4-dione?
The IUPAC name of 1-[3-[(3S)-3-(4-chlorophenyl)pyrrolidin-1-yl]propyl]-5-iodopyrimidine-2,4-dione (CID 71160483) is 1-[3-[(3S)-3-(4-chlorophenyl)pyrrolidin-1-yl]propyl]-5-iodopyrimidine-2,4-dione.
What is the SMILES notation for 1-[3-[(3S)-3-(4-chlorophenyl)pyrrolidin-1-yl]propyl]-5-iodopyrimidine-2,4-dione?
The canonical SMILES for 1-[3-[(3S)-3-(4-chlorophenyl)pyrrolidin-1-yl]propyl]-5-iodopyrimidine-2,4-dione is O=c1[nH]c(=O)n(CCCN2CC[C@@H](c3ccc(Cl)cc3)C2)cc1I.
What is the InChIKey of 1-[3-[(3S)-3-(4-chlorophenyl)pyrrolidin-1-yl]propyl]-5-iodopyrimidine-2,4-dione?
The InChIKey is USNWPAWLUNLSRQ-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H19ClIN3O2/c18-14-4-2-12(3-5-14)13-6-9-21(10-13)7-1-8-22-11-15(19)16(23)20-17(22)24/h2-5,11,13H,1,6-10H2,(H,20,23,24)/t13-/m1/s1.
What are the key properties of 1-[3-[(3S)-3-(4-chlorophenyl)pyrrolidin-1-yl]propyl]-5-iodopyrimidine-2,4-dione?
1-[3-[(3S)-3-(4-chlorophenyl)pyrrolidin-1-yl]propyl]-5-iodopyrimidine-2,4-dione has a molecular weight of 459.72 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(3S)-3-(4-chlorophenyl)pyrrolidin-1-yl]propyl]-5-iodopyrimidine-2,4-dione is sourced from PubChem (CID 71160483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).