4-(chloromethyl)-5-methyl-2-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrimidine

C16H17ClN2 — CID 114245062

IUPAC4-(chloromethyl)-5-methyl-2-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrimidine
SMILESCc1cnc(C2CCCc3ccccc32)nc1CCl
InChIInChI=1S/C16H17ClN2/c1-11-10-18-16(19-15(11)9-17)14-8-4-6-12-5-2-3-7-13(12)14/h2-3,5,7,10,14H,4,6,8-9H2,1H3
InChIKeyJOTKOLPVXBXGHM-UHFFFAOYSA-N
MW272.78 g/mol
LogP3.99
Rot. Bonds2

About 4-(chloromethyl)-5-methyl-2-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrimidine

4-(chloromethyl)-5-methyl-2-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrimidine (PubChem CID 114245062) has the molecular formula C16H17ClN2 and a molecular weight of 272.78 g/mol. Its IUPAC name is 4-(chloromethyl)-5-methyl-2-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrimidine.

Molecular Properties

Compound Name4-(chloromethyl)-5-methyl-2-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrimidine
PubChem CID114245062
Molecular FormulaC16H17ClN2
Molecular Weight272.78 g/mol
Exact Mass272.11
IUPAC Name4-(chloromethyl)-5-methyl-2-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrimidine
SMILESCc1cnc(C2CCCc3ccccc32)nc1CCl
InChIInChI=1S/C16H17ClN2/c1-11-10-18-16(19-15(11)9-17)14-8-4-6-12-5-2-3-7-13(12)14/h2-3,5,7,10,14H,4,6,8-9H2,1H3
InChIKeyJOTKOLPVXBXGHM-UHFFFAOYSA-N
XLogP3.99
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.78
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-5-methyl-2-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrimidine?
The IUPAC name of 4-(chloromethyl)-5-methyl-2-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrimidine (CID 114245062) is 4-(chloromethyl)-5-methyl-2-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrimidine.
What is the SMILES notation for 4-(chloromethyl)-5-methyl-2-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrimidine?
The canonical SMILES for 4-(chloromethyl)-5-methyl-2-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrimidine is Cc1cnc(C2CCCc3ccccc32)nc1CCl.
What is the InChIKey of 4-(chloromethyl)-5-methyl-2-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrimidine?
The InChIKey is JOTKOLPVXBXGHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2/c1-11-10-18-16(19-15(11)9-17)14-8-4-6-12-5-2-3-7-13(12)14/h2-3,5,7,10,14H,4,6,8-9H2,1H3.
What are the key properties of 4-(chloromethyl)-5-methyl-2-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrimidine?
4-(chloromethyl)-5-methyl-2-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrimidine has a molecular weight of 272.78 g/mol, XLogP of 3.99, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-5-methyl-2-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrimidine is sourced from PubChem (CID 114245062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).