2-chloro-4-(3-methyl-4-propan-2-ylphenyl)pyrimidine;2,4-dichloropyrimidine;4,4,5,5-tetramethyl-2-(3-methyl-4-propan-2-ylphenyl)-1,3,2-dioxaborolane

C34H42BCl3N4O2 — CID 159160905

IUPAC2-chloro-4-(3-methyl-4-propan-2-ylphenyl)pyrimidine;2,4-dichloropyrimidine;4,4,5,5-tetramethyl-2-(3-methyl-4-propan-2-ylphenyl)-1,3,2-dioxaborolane
SMILESCc1cc(-c2ccnc(Cl)n2)ccc1C(C)C.Cc1cc(B2OC(C)(C)C(C)(C)O2)ccc1C(C)C.Clc1ccnc(Cl)n1
InChIInChI=1S/C16H25BO2.C14H15ClN2.C4H2Cl2N2/c1-11(2)14-9-8-13(10-12(14)3)17-18-15(4,5)16(6,7)19-17;1-9(2)12-5-4-11(8-10(12)3)13-6-7-16-14(15)17-13;5-3-1-2-7-4(6)8-3/h8-11H,1-7H3;4-9H,1-3H3;1-2H
InChIKeyKKLVFUVTMNGSHV-UHFFFAOYSA-N
MW655.91 g/mol
LogP9.43
Rot. Bonds4

About 2-chloro-4-(3-methyl-4-propan-2-ylphenyl)pyrimidine;2,4-dichloropyrimidine;4,4,5,5-tetramethyl-2-(3-methyl-4-propan-2-ylphenyl)-1,3,2-dioxaborolane

2-chloro-4-(3-methyl-4-propan-2-ylphenyl)pyrimidine;2,4-dichloropyrimidine;4,4,5,5-tetramethyl-2-(3-methyl-4-propan-2-ylphenyl)-1,3,2-dioxaborolane (PubChem CID 159160905) has the molecular formula C34H42BCl3N4O2 and a molecular weight of 655.91 g/mol. Its IUPAC name is 2-chloro-4-(3-methyl-4-propan-2-ylphenyl)pyrimidine;2,4-dichloropyrimidine;4,4,5,5-tetramethyl-2-(3-methyl-4-propan-2-ylphenyl)-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-chloro-4-(3-methyl-4-propan-2-ylphenyl)pyrimidine;2,4-dichloropyrimidine;4,4,5,5-tetramethyl-2-(3-methyl-4-propan-2-ylphenyl)-1,3,2-dioxaborolane
PubChem CID159160905
Molecular FormulaC34H42BCl3N4O2
Molecular Weight655.91 g/mol
Exact Mass654.25
IUPAC Name2-chloro-4-(3-methyl-4-propan-2-ylphenyl)pyrimidine;2,4-dichloropyrimidine;4,4,5,5-tetramethyl-2-(3-methyl-4-propan-2-ylphenyl)-1,3,2-dioxaborolane
SMILESCc1cc(-c2ccnc(Cl)n2)ccc1C(C)C.Cc1cc(B2OC(C)(C)C(C)(C)O2)ccc1C(C)C.Clc1ccnc(Cl)n1
InChIInChI=1S/C16H25BO2.C14H15ClN2.C4H2Cl2N2/c1-11(2)14-9-8-13(10-12(14)3)17-18-15(4,5)16(6,7)19-17;1-9(2)12-5-4-11(8-10(12)3)13-6-7-16-14(15)17-13;5-3-1-2-7-4(6)8-3/h8-11H,1-7H3;4-9H,1-3H3;1-2H
InChIKeyKKLVFUVTMNGSHV-UHFFFAOYSA-N
XLogP9.43
TPSA70.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.91
LogP ≤ 59.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-4-(3-methyl-4-propan-2-ylphenyl)pyrimidine;2,4-dichloropyrimidine;4,4,5,5-tetramethyl-2-(3-methyl-4-propan-2-ylphenyl)-1,3-dioxolane
CID 158530362
4-(3-methyl-4-propan-2-ylphenyl)pyrimidin-2-amine
CID 134392284
4-(2-chloropyrimidin-4-yl)-2-methylbenzenethiol
CID 174529253
4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidin-2-amine
CID 67042001
2-naphthalen-2-yl-4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]pyrimidine
CID 150527435
2-chloro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazoline
CID 177197500
4-(2-chloropyrimidin-4-yl)-1-methylindazole;2,4-dichloropyrimidine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
CID 159843608
2-[4-chloro-3-(1-fluoroethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 59126938
bis(4,12-bis(9,9-dimethylfluoren-2-yl)-8,8-dimethyl-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene);4,12-dichloro-8,8-dimethyl-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;2-(9,9-dimethylfluoren-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 157295330
5-propan-2-yl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoxaline
CID 172645210
2-chloro-4-naphthalen-2-ylpyrimidine;ethane
CID 90837684
tert-butyl-[(1S)-1-[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethoxy]-dimethylsilane
CID 67429299

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(3-methyl-4-propan-2-ylphenyl)pyrimidine;2,4-dichloropyrimidine;4,4,5,5-tetramethyl-2-(3-methyl-4-propan-2-ylphenyl)-1,3,2-dioxaborolane?
The IUPAC name of 2-chloro-4-(3-methyl-4-propan-2-ylphenyl)pyrimidine;2,4-dichloropyrimidine;4,4,5,5-tetramethyl-2-(3-methyl-4-propan-2-ylphenyl)-1,3,2-dioxaborolane (CID 159160905) is 2-chloro-4-(3-methyl-4-propan-2-ylphenyl)pyrimidine;2,4-dichloropyrimidine;4,4,5,5-tetramethyl-2-(3-methyl-4-propan-2-ylphenyl)-1,3,2-dioxaborolane.
What is the SMILES notation for 2-chloro-4-(3-methyl-4-propan-2-ylphenyl)pyrimidine;2,4-dichloropyrimidine;4,4,5,5-tetramethyl-2-(3-methyl-4-propan-2-ylphenyl)-1,3,2-dioxaborolane?
The canonical SMILES for 2-chloro-4-(3-methyl-4-propan-2-ylphenyl)pyrimidine;2,4-dichloropyrimidine;4,4,5,5-tetramethyl-2-(3-methyl-4-propan-2-ylphenyl)-1,3,2-dioxaborolane is Cc1cc(-c2ccnc(Cl)n2)ccc1C(C)C.Cc1cc(B2OC(C)(C)C(C)(C)O2)ccc1C(C)C.Clc1ccnc(Cl)n1.
What is the InChIKey of 2-chloro-4-(3-methyl-4-propan-2-ylphenyl)pyrimidine;2,4-dichloropyrimidine;4,4,5,5-tetramethyl-2-(3-methyl-4-propan-2-ylphenyl)-1,3,2-dioxaborolane?
The InChIKey is KKLVFUVTMNGSHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BO2.C14H15ClN2.C4H2Cl2N2/c1-11(2)14-9-8-13(10-12(14)3)17-18-15(4,5)16(6,7)19-17;1-9(2)12-5-4-11(8-10(12)3)13-6-7-16-14(15)17-13;5-3-1-2-7-4(6)8-3/h8-11H,1-7H3;4-9H,1-3H3;1-2H.
What are the key properties of 2-chloro-4-(3-methyl-4-propan-2-ylphenyl)pyrimidine;2,4-dichloropyrimidine;4,4,5,5-tetramethyl-2-(3-methyl-4-propan-2-ylphenyl)-1,3,2-dioxaborolane?
2-chloro-4-(3-methyl-4-propan-2-ylphenyl)pyrimidine;2,4-dichloropyrimidine;4,4,5,5-tetramethyl-2-(3-methyl-4-propan-2-ylphenyl)-1,3,2-dioxaborolane has a molecular weight of 655.91 g/mol, XLogP of 9.43, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(3-methyl-4-propan-2-ylphenyl)pyrimidine;2,4-dichloropyrimidine;4,4,5,5-tetramethyl-2-(3-methyl-4-propan-2-ylphenyl)-1,3,2-dioxaborolane is sourced from PubChem (CID 159160905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).