5-chloro-2-(3,4-difluorophenyl)-4-methyl-6-(3-piperidin-1-ylpropoxy)pyrimidine

C19H22ClF2N3O — CID 118723364

IUPAC5-chloro-2-(3,4-difluorophenyl)-4-methyl-6-(3-piperidin-1-ylpropoxy)pyrimidine
SMILESCc1nc(-c2ccc(F)c(F)c2)nc(OCCCN2CCCCC2)c1Cl
InChIInChI=1S/C19H22ClF2N3O/c1-13-17(20)19(26-11-5-10-25-8-3-2-4-9-25)24-18(23-13)14-6-7-15(21)16(22)12-14/h6-7,12H,2-5,8-11H2,1H3
InChIKeySAJOXFVMDCNSLE-UHFFFAOYSA-N
MW381.85 g/mol
LogP4.64
Rot. Bonds6

About 5-chloro-2-(3,4-difluorophenyl)-4-methyl-6-(3-piperidin-1-ylpropoxy)pyrimidine

5-chloro-2-(3,4-difluorophenyl)-4-methyl-6-(3-piperidin-1-ylpropoxy)pyrimidine (PubChem CID 118723364) has the molecular formula C19H22ClF2N3O and a molecular weight of 381.85 g/mol. Its IUPAC name is 5-chloro-2-(3,4-difluorophenyl)-4-methyl-6-(3-piperidin-1-ylpropoxy)pyrimidine.

Molecular Properties

Compound Name5-chloro-2-(3,4-difluorophenyl)-4-methyl-6-(3-piperidin-1-ylpropoxy)pyrimidine
PubChem CID118723364
Molecular FormulaC19H22ClF2N3O
Molecular Weight381.85 g/mol
Exact Mass381.14
IUPAC Name5-chloro-2-(3,4-difluorophenyl)-4-methyl-6-(3-piperidin-1-ylpropoxy)pyrimidine
SMILESCc1nc(-c2ccc(F)c(F)c2)nc(OCCCN2CCCCC2)c1Cl
InChIInChI=1S/C19H22ClF2N3O/c1-13-17(20)19(26-11-5-10-25-8-3-2-4-9-25)24-18(23-13)14-6-7-15(21)16(22)12-14/h6-7,12H,2-5,8-11H2,1H3
InChIKeySAJOXFVMDCNSLE-UHFFFAOYSA-N
XLogP4.64
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.85
LogP ≤ 54.64
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 5-chloro-2-(3,4-difluorophenyl)-4-methyl-6-(3-piperidin-1-ylpropoxy)pyrimidine?
The IUPAC name of 5-chloro-2-(3,4-difluorophenyl)-4-methyl-6-(3-piperidin-1-ylpropoxy)pyrimidine (CID 118723364) is 5-chloro-2-(3,4-difluorophenyl)-4-methyl-6-(3-piperidin-1-ylpropoxy)pyrimidine.
What is the SMILES notation for 5-chloro-2-(3,4-difluorophenyl)-4-methyl-6-(3-piperidin-1-ylpropoxy)pyrimidine?
The canonical SMILES for 5-chloro-2-(3,4-difluorophenyl)-4-methyl-6-(3-piperidin-1-ylpropoxy)pyrimidine is Cc1nc(-c2ccc(F)c(F)c2)nc(OCCCN2CCCCC2)c1Cl.
What is the InChIKey of 5-chloro-2-(3,4-difluorophenyl)-4-methyl-6-(3-piperidin-1-ylpropoxy)pyrimidine?
The InChIKey is SAJOXFVMDCNSLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClF2N3O/c1-13-17(20)19(26-11-5-10-25-8-3-2-4-9-25)24-18(23-13)14-6-7-15(21)16(22)12-14/h6-7,12H,2-5,8-11H2,1H3.
What are the key properties of 5-chloro-2-(3,4-difluorophenyl)-4-methyl-6-(3-piperidin-1-ylpropoxy)pyrimidine?
5-chloro-2-(3,4-difluorophenyl)-4-methyl-6-(3-piperidin-1-ylpropoxy)pyrimidine has a molecular weight of 381.85 g/mol, XLogP of 4.64, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(3,4-difluorophenyl)-4-methyl-6-(3-piperidin-1-ylpropoxy)pyrimidine is sourced from PubChem (CID 118723364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).