4-chloro-5-iodo-2-naphthalen-1-yl-6-propan-2-ylpyrimidine

C17H14ClIN2 — CID 66292009

IUPAC4-chloro-5-iodo-2-naphthalen-1-yl-6-propan-2-ylpyrimidine
SMILESCC(C)c1nc(-c2cccc3ccccc23)nc(Cl)c1I
InChIInChI=1S/C17H14ClIN2/c1-10(2)15-14(19)16(18)21-17(20-15)13-9-5-7-11-6-3-4-8-12(11)13/h3-10H,1-2H3
InChIKeyARPTVRWUNLFFKT-UHFFFAOYSA-N
MW408.67 g/mol
LogP5.68
Rot. Bonds2

About 4-chloro-5-iodo-2-naphthalen-1-yl-6-propan-2-ylpyrimidine

4-chloro-5-iodo-2-naphthalen-1-yl-6-propan-2-ylpyrimidine (PubChem CID 66292009) has the molecular formula C17H14ClIN2 and a molecular weight of 408.67 g/mol. Its IUPAC name is 4-chloro-5-iodo-2-naphthalen-1-yl-6-propan-2-ylpyrimidine.

Molecular Properties

Compound Name4-chloro-5-iodo-2-naphthalen-1-yl-6-propan-2-ylpyrimidine
PubChem CID66292009
Molecular FormulaC17H14ClIN2
Molecular Weight408.67 g/mol
Exact Mass407.99
IUPAC Name4-chloro-5-iodo-2-naphthalen-1-yl-6-propan-2-ylpyrimidine
SMILESCC(C)c1nc(-c2cccc3ccccc23)nc(Cl)c1I
InChIInChI=1S/C17H14ClIN2/c1-10(2)15-14(19)16(18)21-17(20-15)13-9-5-7-11-6-3-4-8-12(11)13/h3-10H,1-2H3
InChIKeyARPTVRWUNLFFKT-UHFFFAOYSA-N
XLogP5.68
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.67
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-chloro-5-iodo-2-naphthalen-1-yl-6-propan-2-ylpyrimidine?
The IUPAC name of 4-chloro-5-iodo-2-naphthalen-1-yl-6-propan-2-ylpyrimidine (CID 66292009) is 4-chloro-5-iodo-2-naphthalen-1-yl-6-propan-2-ylpyrimidine.
What is the SMILES notation for 4-chloro-5-iodo-2-naphthalen-1-yl-6-propan-2-ylpyrimidine?
The canonical SMILES for 4-chloro-5-iodo-2-naphthalen-1-yl-6-propan-2-ylpyrimidine is CC(C)c1nc(-c2cccc3ccccc23)nc(Cl)c1I.
What is the InChIKey of 4-chloro-5-iodo-2-naphthalen-1-yl-6-propan-2-ylpyrimidine?
The InChIKey is ARPTVRWUNLFFKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClIN2/c1-10(2)15-14(19)16(18)21-17(20-15)13-9-5-7-11-6-3-4-8-12(11)13/h3-10H,1-2H3.
What are the key properties of 4-chloro-5-iodo-2-naphthalen-1-yl-6-propan-2-ylpyrimidine?
4-chloro-5-iodo-2-naphthalen-1-yl-6-propan-2-ylpyrimidine has a molecular weight of 408.67 g/mol, XLogP of 5.68, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-iodo-2-naphthalen-1-yl-6-propan-2-ylpyrimidine is sourced from PubChem (CID 66292009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).