4-chloro-2,5-dimethyl-6-(3-pyridin-4-ylpropoxy)pyrimidine

C14H16ClN3O — CID 55229088

IUPAC4-chloro-2,5-dimethyl-6-(3-pyridin-4-ylpropoxy)pyrimidine
SMILESCc1nc(Cl)c(C)c(OCCCc2ccncc2)n1
InChIInChI=1S/C14H16ClN3O/c1-10-13(15)17-11(2)18-14(10)19-9-3-4-12-5-7-16-8-6-12/h5-8H,3-4,9H2,1-2H3
InChIKeyQNVBTZRVPSQQTG-UHFFFAOYSA-N
MW277.75 g/mol
LogP3.15
Rot. Bonds5

About 4-chloro-2,5-dimethyl-6-(3-pyridin-4-ylpropoxy)pyrimidine

4-chloro-2,5-dimethyl-6-(3-pyridin-4-ylpropoxy)pyrimidine (PubChem CID 55229088) has the molecular formula C14H16ClN3O and a molecular weight of 277.75 g/mol. Its IUPAC name is 4-chloro-2,5-dimethyl-6-(3-pyridin-4-ylpropoxy)pyrimidine.

Molecular Properties

Compound Name4-chloro-2,5-dimethyl-6-(3-pyridin-4-ylpropoxy)pyrimidine
PubChem CID55229088
Molecular FormulaC14H16ClN3O
Molecular Weight277.75 g/mol
Exact Mass277.10
IUPAC Name4-chloro-2,5-dimethyl-6-(3-pyridin-4-ylpropoxy)pyrimidine
SMILESCc1nc(Cl)c(C)c(OCCCc2ccncc2)n1
InChIInChI=1S/C14H16ClN3O/c1-10-13(15)17-11(2)18-14(10)19-9-3-4-12-5-7-16-8-6-12/h5-8H,3-4,9H2,1-2H3
InChIKeyQNVBTZRVPSQQTG-UHFFFAOYSA-N
XLogP3.15
TPSA47.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.75
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-2,5-dimethyl-6-(3-pyridin-4-ylpropoxy)pyrimidine?
The IUPAC name of 4-chloro-2,5-dimethyl-6-(3-pyridin-4-ylpropoxy)pyrimidine (CID 55229088) is 4-chloro-2,5-dimethyl-6-(3-pyridin-4-ylpropoxy)pyrimidine.
What is the SMILES notation for 4-chloro-2,5-dimethyl-6-(3-pyridin-4-ylpropoxy)pyrimidine?
The canonical SMILES for 4-chloro-2,5-dimethyl-6-(3-pyridin-4-ylpropoxy)pyrimidine is Cc1nc(Cl)c(C)c(OCCCc2ccncc2)n1.
What is the InChIKey of 4-chloro-2,5-dimethyl-6-(3-pyridin-4-ylpropoxy)pyrimidine?
The InChIKey is QNVBTZRVPSQQTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O/c1-10-13(15)17-11(2)18-14(10)19-9-3-4-12-5-7-16-8-6-12/h5-8H,3-4,9H2,1-2H3.
What are the key properties of 4-chloro-2,5-dimethyl-6-(3-pyridin-4-ylpropoxy)pyrimidine?
4-chloro-2,5-dimethyl-6-(3-pyridin-4-ylpropoxy)pyrimidine has a molecular weight of 277.75 g/mol, XLogP of 3.15, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2,5-dimethyl-6-(3-pyridin-4-ylpropoxy)pyrimidine is sourced from PubChem (CID 55229088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).