2-(4-butoxyphenyl)-4-chloro-5,6-dimethylpyrimidine

C16H19ClN2O — CID 82168908

IUPAC2-(4-butoxyphenyl)-4-chloro-5,6-dimethylpyrimidine
SMILESCCCCOc1ccc(-c2nc(C)c(C)c(Cl)n2)cc1
InChIInChI=1S/C16H19ClN2O/c1-4-5-10-20-14-8-6-13(7-9-14)16-18-12(3)11(2)15(17)19-16/h6-9H,4-5,10H2,1-3H3
InChIKeySYUOCBOPNMUUQH-UHFFFAOYSA-N
MW290.79 g/mol
LogP4.59
Rot. Bonds5

About 2-(4-butoxyphenyl)-4-chloro-5,6-dimethylpyrimidine

2-(4-butoxyphenyl)-4-chloro-5,6-dimethylpyrimidine (PubChem CID 82168908) has the molecular formula C16H19ClN2O and a molecular weight of 290.79 g/mol. Its IUPAC name is 2-(4-butoxyphenyl)-4-chloro-5,6-dimethylpyrimidine.

Molecular Properties

Compound Name2-(4-butoxyphenyl)-4-chloro-5,6-dimethylpyrimidine
PubChem CID82168908
Molecular FormulaC16H19ClN2O
Molecular Weight290.79 g/mol
Exact Mass290.12
IUPAC Name2-(4-butoxyphenyl)-4-chloro-5,6-dimethylpyrimidine
SMILESCCCCOc1ccc(-c2nc(C)c(C)c(Cl)n2)cc1
InChIInChI=1S/C16H19ClN2O/c1-4-5-10-20-14-8-6-13(7-9-14)16-18-12(3)11(2)15(17)19-16/h6-9H,4-5,10H2,1-3H3
InChIKeySYUOCBOPNMUUQH-UHFFFAOYSA-N
XLogP4.59
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.79
LogP ≤ 54.59
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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Related Compounds

4,6-dichloro-5-methyl-2-(4-propoxyphenyl)pyrimidine
CID 63612833
4-chloro-2-(4-chlorophenyl)-5,6-dimethylpyrimidine
CID 60996954
N,5,6-trimethyl-2-(4-propoxyphenyl)pyrimidin-4-amine
CID 62495779
4,6-dichloro-2-(4-propoxyphenyl)pyrimidine
CID 63612097
3-(4-butoxyphenyl)-5-methyl-1,2,4-oxadiazole
CID 168997991
2-(4-ethoxyphenyl)-5,6-dimethylpyrimidin-4-amine
CID 55045308
2-butoxy-4,6-dichloro-5-methylpyrimidine
CID 118940482
5-heptoxy-2-(4-octoxyphenyl)pyrimidine
CID 14794369
1-heptoxy-4-(4-heptoxyphenyl)benzene
CID 53405189
1-hexadecoxy-4-(4-hexadecoxyphenyl)benzene
CID 100970451
5-octoxy-2-[4-[7-[4-[5-[7-[4-(4-octoxyphenyl)phenoxy]heptoxy]pyrimidin-2-yl]phenoxy]heptoxy]phenyl]pyrimidine
CID 132525748
2,5-bis(4-hexoxyphenyl)pyrimidine
CID 23167568

Frequently Asked Questions

What is the IUPAC name of 2-(4-butoxyphenyl)-4-chloro-5,6-dimethylpyrimidine?
The IUPAC name of 2-(4-butoxyphenyl)-4-chloro-5,6-dimethylpyrimidine (CID 82168908) is 2-(4-butoxyphenyl)-4-chloro-5,6-dimethylpyrimidine.
What is the SMILES notation for 2-(4-butoxyphenyl)-4-chloro-5,6-dimethylpyrimidine?
The canonical SMILES for 2-(4-butoxyphenyl)-4-chloro-5,6-dimethylpyrimidine is CCCCOc1ccc(-c2nc(C)c(C)c(Cl)n2)cc1.
What is the InChIKey of 2-(4-butoxyphenyl)-4-chloro-5,6-dimethylpyrimidine?
The InChIKey is SYUOCBOPNMUUQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2O/c1-4-5-10-20-14-8-6-13(7-9-14)16-18-12(3)11(2)15(17)19-16/h6-9H,4-5,10H2,1-3H3.
What are the key properties of 2-(4-butoxyphenyl)-4-chloro-5,6-dimethylpyrimidine?
2-(4-butoxyphenyl)-4-chloro-5,6-dimethylpyrimidine has a molecular weight of 290.79 g/mol, XLogP of 4.59, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butoxyphenyl)-4-chloro-5,6-dimethylpyrimidine is sourced from PubChem (CID 82168908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).