tert-butyl N-[1-[3-(4-iodophenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]carbamate

C20H21IN4O3 — CID 67202354

IUPACtert-butyl N-[1-[3-(4-iodophenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]carbamate
SMILESCC(NC(=O)OC(C)(C)C)c1nc2ncccc2c(=O)n1-c1ccc(I)cc1
InChIInChI=1S/C20H21IN4O3/c1-12(23-19(27)28-20(2,3)4)17-24-16-15(6-5-11-22-16)18(26)25(17)14-9-7-13(21)8-10-14/h5-12H,1-4H3,(H,23,27)
InChIKeyCAMIJXMGXYUXED-UHFFFAOYSA-N
MW492.32 g/mol
LogP3.97
Rot. Bonds3

About tert-butyl N-[1-[3-(4-iodophenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]carbamate

tert-butyl N-[1-[3-(4-iodophenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]carbamate (PubChem CID 67202354) has the molecular formula C20H21IN4O3 and a molecular weight of 492.32 g/mol. Its IUPAC name is tert-butyl N-[1-[3-(4-iodophenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[3-(4-iodophenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]carbamate
PubChem CID67202354
Molecular FormulaC20H21IN4O3
Molecular Weight492.32 g/mol
Exact Mass492.07
IUPAC Nametert-butyl N-[1-[3-(4-iodophenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]carbamate
SMILESCC(NC(=O)OC(C)(C)C)c1nc2ncccc2c(=O)n1-c1ccc(I)cc1
InChIInChI=1S/C20H21IN4O3/c1-12(23-19(27)28-20(2,3)4)17-24-16-15(6-5-11-22-16)18(26)25(17)14-9-7-13(21)8-10-14/h5-12H,1-4H3,(H,23,27)
InChIKeyCAMIJXMGXYUXED-UHFFFAOYSA-N
XLogP3.97
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.32
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[3-(4-iodophenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[1-[3-(4-iodophenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]carbamate (CID 67202354) is tert-butyl N-[1-[3-(4-iodophenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[3-(4-iodophenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[3-(4-iodophenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]carbamate is CC(NC(=O)OC(C)(C)C)c1nc2ncccc2c(=O)n1-c1ccc(I)cc1.
What is the InChIKey of tert-butyl N-[1-[3-(4-iodophenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]carbamate?
The InChIKey is CAMIJXMGXYUXED-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21IN4O3/c1-12(23-19(27)28-20(2,3)4)17-24-16-15(6-5-11-22-16)18(26)25(17)14-9-7-13(21)8-10-14/h5-12H,1-4H3,(H,23,27).
What are the key properties of tert-butyl N-[1-[3-(4-iodophenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]carbamate?
tert-butyl N-[1-[3-(4-iodophenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]carbamate has a molecular weight of 492.32 g/mol, XLogP of 3.97, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[3-(4-iodophenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]carbamate is sourced from PubChem (CID 67202354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).