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

C35H43Cl3N4O2 — CID 158530362

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-dioxolane
SMILESCc1cc(-c2ccnc(Cl)n2)ccc1C(C)C.Cc1cc(C2OC(C)(C)C(C)(C)O2)ccc1C(C)C.Clc1ccnc(Cl)n1
InChIInChI=1S/C17H26O2.C14H15ClN2.C4H2Cl2N2/c1-11(2)14-9-8-13(10-12(14)3)15-18-16(4,5)17(6,7)19-15;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/h8-11,15H,1-7H3;4-9H,1-3H3;1-2H
InChIKeyHNHFOOKWQMMWPZ-UHFFFAOYSA-N
MW658.11 g/mol
LogP10.73
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-dioxolane

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 (PubChem CID 158530362) has the molecular formula C35H43Cl3N4O2 and a molecular weight of 658.11 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-dioxolane.

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-dioxolane
PubChem CID158530362
Molecular FormulaC35H43Cl3N4O2
Molecular Weight658.11 g/mol
Exact Mass656.25
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-dioxolane
SMILESCc1cc(-c2ccnc(Cl)n2)ccc1C(C)C.Cc1cc(C2OC(C)(C)C(C)(C)O2)ccc1C(C)C.Clc1ccnc(Cl)n1
InChIInChI=1S/C17H26O2.C14H15ClN2.C4H2Cl2N2/c1-11(2)14-9-8-13(10-12(14)3)15-18-16(4,5)17(6,7)19-15;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/h8-11,15H,1-7H3;4-9H,1-3H3;1-2H
InChIKeyHNHFOOKWQMMWPZ-UHFFFAOYSA-N
XLogP10.73
TPSA70.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.11
LogP ≤ 510.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

4-[[3-(1,3-Dioxolan-2-yl)-4-(trifluoromethyl)phenyl]-[[3-(1,3-dioxolan-2-yl)-4-(trifluoromethyl)phenyl]-pyrimidin-4-ylmethoxy]methyl]pyrimidine
CID 175565818
4-Methyl-6-phenyl-2-[6-(1,1,3,3-tetraethyl-2-benzofuran-5-yl)-3-pyridinyl]pyrimidine
CID 118857559
4-(6-Chloro-3-pyridinyl)-2-[[3-(1,3-dioxolan-2-yl)phenyl]methyl]pyrimidine
CID 157294267
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

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-dioxolane?
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-dioxolane (CID 158530362) 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-dioxolane.
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-dioxolane?
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-dioxolane is Cc1cc(-c2ccnc(Cl)n2)ccc1C(C)C.Cc1cc(C2OC(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-dioxolane?
The InChIKey is HNHFOOKWQMMWPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O2.C14H15ClN2.C4H2Cl2N2/c1-11(2)14-9-8-13(10-12(14)3)15-18-16(4,5)17(6,7)19-15;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/h8-11,15H,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-dioxolane?
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 has a molecular weight of 658.11 g/mol, XLogP of 10.73, 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-dioxolane is sourced from PubChem (CID 158530362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).