4-chloro-6-methyl-2-(4-methylpentoxymethyl)pyrimidine

C12H19ClN2O — CID 80663438

IUPAC4-chloro-6-methyl-2-(4-methylpentoxymethyl)pyrimidine
SMILESCc1cc(Cl)nc(COCCCC(C)C)n1
InChIInChI=1S/C12H19ClN2O/c1-9(2)5-4-6-16-8-12-14-10(3)7-11(13)15-12/h7,9H,4-6,8H2,1-3H3
InChIKeySVWAFMMPVNNECZ-UHFFFAOYSA-N
MW242.75 g/mol
LogP3.39
Rot. Bonds6

About 4-chloro-6-methyl-2-(4-methylpentoxymethyl)pyrimidine

4-chloro-6-methyl-2-(4-methylpentoxymethyl)pyrimidine (PubChem CID 80663438) has the molecular formula C12H19ClN2O and a molecular weight of 242.75 g/mol. Its IUPAC name is 4-chloro-6-methyl-2-(4-methylpentoxymethyl)pyrimidine.

Molecular Properties

Compound Name4-chloro-6-methyl-2-(4-methylpentoxymethyl)pyrimidine
PubChem CID80663438
Molecular FormulaC12H19ClN2O
Molecular Weight242.75 g/mol
Exact Mass242.12
IUPAC Name4-chloro-6-methyl-2-(4-methylpentoxymethyl)pyrimidine
SMILESCc1cc(Cl)nc(COCCCC(C)C)n1
InChIInChI=1S/C12H19ClN2O/c1-9(2)5-4-6-16-8-12-14-10(3)7-11(13)15-12/h7,9H,4-6,8H2,1-3H3
InChIKeySVWAFMMPVNNECZ-UHFFFAOYSA-N
XLogP3.39
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.75
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-methyl-2-(4-methylpentoxymethyl)pyrimidine?
The IUPAC name of 4-chloro-6-methyl-2-(4-methylpentoxymethyl)pyrimidine (CID 80663438) is 4-chloro-6-methyl-2-(4-methylpentoxymethyl)pyrimidine.
What is the SMILES notation for 4-chloro-6-methyl-2-(4-methylpentoxymethyl)pyrimidine?
The canonical SMILES for 4-chloro-6-methyl-2-(4-methylpentoxymethyl)pyrimidine is Cc1cc(Cl)nc(COCCCC(C)C)n1.
What is the InChIKey of 4-chloro-6-methyl-2-(4-methylpentoxymethyl)pyrimidine?
The InChIKey is SVWAFMMPVNNECZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN2O/c1-9(2)5-4-6-16-8-12-14-10(3)7-11(13)15-12/h7,9H,4-6,8H2,1-3H3.
What are the key properties of 4-chloro-6-methyl-2-(4-methylpentoxymethyl)pyrimidine?
4-chloro-6-methyl-2-(4-methylpentoxymethyl)pyrimidine has a molecular weight of 242.75 g/mol, XLogP of 3.39, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-methyl-2-(4-methylpentoxymethyl)pyrimidine is sourced from PubChem (CID 80663438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).