4-(4-chlorophenyl)-6-[3-(oxan-2-yloxy)propyl]pyrimidine

C18H21ClN2O2 — CID 67397995

IUPAC4-(4-chlorophenyl)-6-[3-(oxan-2-yloxy)propyl]pyrimidine
SMILESClc1ccc(-c2cc(CCCOC3CCCCO3)ncn2)cc1
InChIInChI=1S/C18H21ClN2O2/c19-15-8-6-14(7-9-15)17-12-16(20-13-21-17)4-3-11-23-18-5-1-2-10-22-18/h6-9,12-13,18H,1-5,10-11H2
InChIKeyWJNALCMZFSNHFS-UHFFFAOYSA-N
MW332.83 g/mol
LogP4.27
Rot. Bonds6

About 4-(4-chlorophenyl)-6-[3-(oxan-2-yloxy)propyl]pyrimidine

4-(4-chlorophenyl)-6-[3-(oxan-2-yloxy)propyl]pyrimidine (PubChem CID 67397995) has the molecular formula C18H21ClN2O2 and a molecular weight of 332.83 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-6-[3-(oxan-2-yloxy)propyl]pyrimidine.

Molecular Properties

Compound Name4-(4-chlorophenyl)-6-[3-(oxan-2-yloxy)propyl]pyrimidine
PubChem CID67397995
Molecular FormulaC18H21ClN2O2
Molecular Weight332.83 g/mol
Exact Mass332.13
IUPAC Name4-(4-chlorophenyl)-6-[3-(oxan-2-yloxy)propyl]pyrimidine
SMILESClc1ccc(-c2cc(CCCOC3CCCCO3)ncn2)cc1
InChIInChI=1S/C18H21ClN2O2/c19-15-8-6-14(7-9-15)17-12-16(20-13-21-17)4-3-11-23-18-5-1-2-10-22-18/h6-9,12-13,18H,1-5,10-11H2
InChIKeyWJNALCMZFSNHFS-UHFFFAOYSA-N
XLogP4.27
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.83
LogP ≤ 54.27
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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Related Compounds

(2S)-2-(3-chloropropoxy)oxane
CID 36690971
2-[2-(2-bromo-5-chlorophenyl)ethoxy]oxane
CID 170630411
2-(12-chlorododecoxy)oxane
CID 14014573
3-chloro-6-(2,6-dichloro-4-iodophenoxy)-4-[3-[(2R)-oxan-2-yl]oxypropyl]pyridazine
CID 166706672
2-[11-[4-(4-phenylphenyl)phenyl]undecoxy]oxane
CID 86055226
4-[6-[(2R)-oxan-2-yl]oxyhexyl]pyridine
CID 129363635
4-[6-[(2S)-oxan-2-yl]oxyhexyl]pyridine
CID 129363636
2-[2-[2-[8-(4-chlorophenoxy)octyl]-3-methylidenecyclopropyl]ethoxy]oxane
CID 67907912
2-[4-[(3,4-dichlorophenyl)methylsulfanyl]butoxy]oxane
CID 2794924
2-[5-[5-(oxan-2-yloxy)pentoxy]pentoxy]oxane
CID 155771365
2-[4-(3-bromophenoxy)butoxy]oxane
CID 59476029
2-[3-[4-(trifluoromethyl)phenyl]propoxy]oxane
CID 118808170

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-6-[3-(oxan-2-yloxy)propyl]pyrimidine?
The IUPAC name of 4-(4-chlorophenyl)-6-[3-(oxan-2-yloxy)propyl]pyrimidine (CID 67397995) is 4-(4-chlorophenyl)-6-[3-(oxan-2-yloxy)propyl]pyrimidine.
What is the SMILES notation for 4-(4-chlorophenyl)-6-[3-(oxan-2-yloxy)propyl]pyrimidine?
The canonical SMILES for 4-(4-chlorophenyl)-6-[3-(oxan-2-yloxy)propyl]pyrimidine is Clc1ccc(-c2cc(CCCOC3CCCCO3)ncn2)cc1.
What is the InChIKey of 4-(4-chlorophenyl)-6-[3-(oxan-2-yloxy)propyl]pyrimidine?
The InChIKey is WJNALCMZFSNHFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN2O2/c19-15-8-6-14(7-9-15)17-12-16(20-13-21-17)4-3-11-23-18-5-1-2-10-22-18/h6-9,12-13,18H,1-5,10-11H2.
What are the key properties of 4-(4-chlorophenyl)-6-[3-(oxan-2-yloxy)propyl]pyrimidine?
4-(4-chlorophenyl)-6-[3-(oxan-2-yloxy)propyl]pyrimidine has a molecular weight of 332.83 g/mol, XLogP of 4.27, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-6-[3-(oxan-2-yloxy)propyl]pyrimidine is sourced from PubChem (CID 67397995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).