6-chloro-1-[2-[2-(difluoromethoxy)naphthalen-1-yl]ethyl]-2H-pyrimidine

C17H15ClF2N2O — CID 135380238

IUPAC6-chloro-1-[2-[2-(difluoromethoxy)naphthalen-1-yl]ethyl]-2H-pyrimidine
SMILESFC(F)Oc1ccc2ccccc2c1CCN1CN=CC=C1Cl
InChIInChI=1S/C17H15ClF2N2O/c18-16-7-9-21-11-22(16)10-8-14-13-4-2-1-3-12(13)5-6-15(14)23-17(19)20/h1-7,9,17H,8,10-11H2
InChIKeyKIORPBBCBSQFLV-UHFFFAOYSA-N
MW336.77 g/mol
LogP4.41
Rot. Bonds5

About 6-chloro-1-[2-[2-(difluoromethoxy)naphthalen-1-yl]ethyl]-2H-pyrimidine

6-chloro-1-[2-[2-(difluoromethoxy)naphthalen-1-yl]ethyl]-2H-pyrimidine (PubChem CID 135380238) has the molecular formula C17H15ClF2N2O and a molecular weight of 336.77 g/mol. Its IUPAC name is 6-chloro-1-[2-[2-(difluoromethoxy)naphthalen-1-yl]ethyl]-2H-pyrimidine.

Molecular Properties

Compound Name6-chloro-1-[2-[2-(difluoromethoxy)naphthalen-1-yl]ethyl]-2H-pyrimidine
PubChem CID135380238
Molecular FormulaC17H15ClF2N2O
Molecular Weight336.77 g/mol
Exact Mass336.08
IUPAC Name6-chloro-1-[2-[2-(difluoromethoxy)naphthalen-1-yl]ethyl]-2H-pyrimidine
SMILESFC(F)Oc1ccc2ccccc2c1CCN1CN=CC=C1Cl
InChIInChI=1S/C17H15ClF2N2O/c18-16-7-9-21-11-22(16)10-8-14-13-4-2-1-3-12(13)5-6-15(14)23-17(19)20/h1-7,9,17H,8,10-11H2
InChIKeyKIORPBBCBSQFLV-UHFFFAOYSA-N
XLogP4.41
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.77
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-[2-[2-(difluoromethoxy)naphthalen-1-yl]ethyl]-2H-pyrimidine?
The IUPAC name of 6-chloro-1-[2-[2-(difluoromethoxy)naphthalen-1-yl]ethyl]-2H-pyrimidine (CID 135380238) is 6-chloro-1-[2-[2-(difluoromethoxy)naphthalen-1-yl]ethyl]-2H-pyrimidine.
What is the SMILES notation for 6-chloro-1-[2-[2-(difluoromethoxy)naphthalen-1-yl]ethyl]-2H-pyrimidine?
The canonical SMILES for 6-chloro-1-[2-[2-(difluoromethoxy)naphthalen-1-yl]ethyl]-2H-pyrimidine is FC(F)Oc1ccc2ccccc2c1CCN1CN=CC=C1Cl.
What is the InChIKey of 6-chloro-1-[2-[2-(difluoromethoxy)naphthalen-1-yl]ethyl]-2H-pyrimidine?
The InChIKey is KIORPBBCBSQFLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClF2N2O/c18-16-7-9-21-11-22(16)10-8-14-13-4-2-1-3-12(13)5-6-15(14)23-17(19)20/h1-7,9,17H,8,10-11H2.
What are the key properties of 6-chloro-1-[2-[2-(difluoromethoxy)naphthalen-1-yl]ethyl]-2H-pyrimidine?
6-chloro-1-[2-[2-(difluoromethoxy)naphthalen-1-yl]ethyl]-2H-pyrimidine has a molecular weight of 336.77 g/mol, XLogP of 4.41, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1-[2-[2-(difluoromethoxy)naphthalen-1-yl]ethyl]-2H-pyrimidine is sourced from PubChem (CID 135380238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).