4-[4-[(3-iodophenyl)methoxy]-2-pyrrolidin-1-ylpyrimidin-5-yl]sulfanylbenzamide

C22H21IN4O2S — CID 163761704

IUPAC4-[4-[(3-iodophenyl)methoxy]-2-pyrrolidin-1-ylpyrimidin-5-yl]sulfanylbenzamide
SMILESNC(=O)c1ccc(Sc2cnc(N3CCCC3)nc2OCc2cccc(I)c2)cc1
InChIInChI=1S/C22H21IN4O2S/c23-17-5-3-4-15(12-17)14-29-21-19(13-25-22(26-21)27-10-1-2-11-27)30-18-8-6-16(7-9-18)20(24)28/h3-9,12-13H,1-2,10-11,14H2,(H2,24,28)
InChIKeyLYSNDMMDUQEKHO-UHFFFAOYSA-N
MW532.41 g/mol
LogP4.51
Rot. Bonds7

About 4-[4-[(3-iodophenyl)methoxy]-2-pyrrolidin-1-ylpyrimidin-5-yl]sulfanylbenzamide

4-[4-[(3-iodophenyl)methoxy]-2-pyrrolidin-1-ylpyrimidin-5-yl]sulfanylbenzamide (PubChem CID 163761704) has the molecular formula C22H21IN4O2S and a molecular weight of 532.41 g/mol. Its IUPAC name is 4-[4-[(3-iodophenyl)methoxy]-2-pyrrolidin-1-ylpyrimidin-5-yl]sulfanylbenzamide.

Molecular Properties

Compound Name4-[4-[(3-iodophenyl)methoxy]-2-pyrrolidin-1-ylpyrimidin-5-yl]sulfanylbenzamide
PubChem CID163761704
Molecular FormulaC22H21IN4O2S
Molecular Weight532.41 g/mol
Exact Mass532.04
IUPAC Name4-[4-[(3-iodophenyl)methoxy]-2-pyrrolidin-1-ylpyrimidin-5-yl]sulfanylbenzamide
SMILESNC(=O)c1ccc(Sc2cnc(N3CCCC3)nc2OCc2cccc(I)c2)cc1
InChIInChI=1S/C22H21IN4O2S/c23-17-5-3-4-15(12-17)14-29-21-19(13-25-22(26-21)27-10-1-2-11-27)30-18-8-6-16(7-9-18)20(24)28/h3-9,12-13H,1-2,10-11,14H2,(H2,24,28)
InChIKeyLYSNDMMDUQEKHO-UHFFFAOYSA-N
XLogP4.51
TPSA81.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.41
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(3-iodophenyl)methoxy]-2-pyrrolidin-1-ylpyrimidin-5-yl]sulfanylbenzamide?
The IUPAC name of 4-[4-[(3-iodophenyl)methoxy]-2-pyrrolidin-1-ylpyrimidin-5-yl]sulfanylbenzamide (CID 163761704) is 4-[4-[(3-iodophenyl)methoxy]-2-pyrrolidin-1-ylpyrimidin-5-yl]sulfanylbenzamide.
What is the SMILES notation for 4-[4-[(3-iodophenyl)methoxy]-2-pyrrolidin-1-ylpyrimidin-5-yl]sulfanylbenzamide?
The canonical SMILES for 4-[4-[(3-iodophenyl)methoxy]-2-pyrrolidin-1-ylpyrimidin-5-yl]sulfanylbenzamide is NC(=O)c1ccc(Sc2cnc(N3CCCC3)nc2OCc2cccc(I)c2)cc1.
What is the InChIKey of 4-[4-[(3-iodophenyl)methoxy]-2-pyrrolidin-1-ylpyrimidin-5-yl]sulfanylbenzamide?
The InChIKey is LYSNDMMDUQEKHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21IN4O2S/c23-17-5-3-4-15(12-17)14-29-21-19(13-25-22(26-21)27-10-1-2-11-27)30-18-8-6-16(7-9-18)20(24)28/h3-9,12-13H,1-2,10-11,14H2,(H2,24,28).
What are the key properties of 4-[4-[(3-iodophenyl)methoxy]-2-pyrrolidin-1-ylpyrimidin-5-yl]sulfanylbenzamide?
4-[4-[(3-iodophenyl)methoxy]-2-pyrrolidin-1-ylpyrimidin-5-yl]sulfanylbenzamide has a molecular weight of 532.41 g/mol, XLogP of 4.51, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(3-iodophenyl)methoxy]-2-pyrrolidin-1-ylpyrimidin-5-yl]sulfanylbenzamide is sourced from PubChem (CID 163761704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).