N-[[4-chloro-3-[4-(3-fluorophenyl)-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]-2-iodopropanamide

C20H16ClFIN3O2 — CID 137223827

IUPACN-[[4-chloro-3-[4-(3-fluorophenyl)-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]-2-iodopropanamide
SMILESCC(I)C(=O)NCc1ccc(Cl)c(-c2nc(-c3cccc(F)c3)cc(=O)[nH]2)c1
InChIInChI=1S/C20H16ClFIN3O2/c1-11(23)20(28)24-10-12-5-6-16(21)15(7-12)19-25-17(9-18(27)26-19)13-3-2-4-14(22)8-13/h2-9,11H,10H2,1H3,(H,24,28)(H,25,26,27)
InChIKeyHHVCPLWKDZKOJX-UHFFFAOYSA-N
MW511.72 g/mol
LogP4.34
Rot. Bonds5

About N-[[4-chloro-3-[4-(3-fluorophenyl)-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]-2-iodopropanamide

N-[[4-chloro-3-[4-(3-fluorophenyl)-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]-2-iodopropanamide (PubChem CID 137223827) has the molecular formula C20H16ClFIN3O2 and a molecular weight of 511.72 g/mol. Its IUPAC name is N-[[4-chloro-3-[4-(3-fluorophenyl)-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]-2-iodopropanamide.

Molecular Properties

Compound NameN-[[4-chloro-3-[4-(3-fluorophenyl)-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]-2-iodopropanamide
PubChem CID137223827
Molecular FormulaC20H16ClFIN3O2
Molecular Weight511.72 g/mol
Exact Mass511.00
IUPAC NameN-[[4-chloro-3-[4-(3-fluorophenyl)-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]-2-iodopropanamide
SMILESCC(I)C(=O)NCc1ccc(Cl)c(-c2nc(-c3cccc(F)c3)cc(=O)[nH]2)c1
InChIInChI=1S/C20H16ClFIN3O2/c1-11(23)20(28)24-10-12-5-6-16(21)15(7-12)19-25-17(9-18(27)26-19)13-3-2-4-14(22)8-13/h2-9,11H,10H2,1H3,(H,24,28)(H,25,26,27)
InChIKeyHHVCPLWKDZKOJX-UHFFFAOYSA-N
XLogP4.34
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.72
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[4-chloro-3-[4-(3-fluorophenyl)-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]-2-iodopropanamide?
The IUPAC name of N-[[4-chloro-3-[4-(3-fluorophenyl)-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]-2-iodopropanamide (CID 137223827) is N-[[4-chloro-3-[4-(3-fluorophenyl)-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]-2-iodopropanamide.
What is the SMILES notation for N-[[4-chloro-3-[4-(3-fluorophenyl)-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]-2-iodopropanamide?
The canonical SMILES for N-[[4-chloro-3-[4-(3-fluorophenyl)-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]-2-iodopropanamide is CC(I)C(=O)NCc1ccc(Cl)c(-c2nc(-c3cccc(F)c3)cc(=O)[nH]2)c1.
What is the InChIKey of N-[[4-chloro-3-[4-(3-fluorophenyl)-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]-2-iodopropanamide?
The InChIKey is HHVCPLWKDZKOJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClFIN3O2/c1-11(23)20(28)24-10-12-5-6-16(21)15(7-12)19-25-17(9-18(27)26-19)13-3-2-4-14(22)8-13/h2-9,11H,10H2,1H3,(H,24,28)(H,25,26,27).
What are the key properties of N-[[4-chloro-3-[4-(3-fluorophenyl)-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]-2-iodopropanamide?
N-[[4-chloro-3-[4-(3-fluorophenyl)-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]-2-iodopropanamide has a molecular weight of 511.72 g/mol, XLogP of 4.34, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-chloro-3-[4-(3-fluorophenyl)-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]-2-iodopropanamide is sourced from PubChem (CID 137223827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).