2-chloro-4-methyl-6-(1-methylpyrazol-4-yl)-5-propan-2-ylpyrimidine;2,4-dichloro-6-methyl-5-propan-2-ylpyrimidine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

C30H42BCl3N8O2 — CID 160594268

IUPAC2-chloro-4-methyl-6-(1-methylpyrazol-4-yl)-5-propan-2-ylpyrimidine;2,4-dichloro-6-methyl-5-propan-2-ylpyrimidine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
SMILESCc1nc(Cl)nc(-c2cnn(C)c2)c1C(C)C.Cc1nc(Cl)nc(Cl)c1C(C)C.Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1
InChIInChI=1S/C12H15ClN4.C10H17BN2O2.C8H10Cl2N2/c1-7(2)10-8(3)15-12(13)16-11(10)9-5-14-17(4)6-9;1-9(2)10(3,4)15-11(14-9)8-6-12-13(5)7-8;1-4(2)6-5(3)11-8(10)12-7(6)9/h5-7H,1-4H3;6-7H,1-5H3;4H,1-3H3
InChIKeyRDKQFGYRTJYCJO-UHFFFAOYSA-N
MW663.89 g/mol
LogP6.90
Rot. Bonds4

About 2-chloro-4-methyl-6-(1-methylpyrazol-4-yl)-5-propan-2-ylpyrimidine;2,4-dichloro-6-methyl-5-propan-2-ylpyrimidine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

2-chloro-4-methyl-6-(1-methylpyrazol-4-yl)-5-propan-2-ylpyrimidine;2,4-dichloro-6-methyl-5-propan-2-ylpyrimidine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (PubChem CID 160594268) has the molecular formula C30H42BCl3N8O2 and a molecular weight of 663.89 g/mol. Its IUPAC name is 2-chloro-4-methyl-6-(1-methylpyrazol-4-yl)-5-propan-2-ylpyrimidine;2,4-dichloro-6-methyl-5-propan-2-ylpyrimidine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

Molecular Properties

Compound Name2-chloro-4-methyl-6-(1-methylpyrazol-4-yl)-5-propan-2-ylpyrimidine;2,4-dichloro-6-methyl-5-propan-2-ylpyrimidine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
PubChem CID160594268
Molecular FormulaC30H42BCl3N8O2
Molecular Weight663.89 g/mol
Exact Mass662.26
IUPAC Name2-chloro-4-methyl-6-(1-methylpyrazol-4-yl)-5-propan-2-ylpyrimidine;2,4-dichloro-6-methyl-5-propan-2-ylpyrimidine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
SMILESCc1nc(Cl)nc(-c2cnn(C)c2)c1C(C)C.Cc1nc(Cl)nc(Cl)c1C(C)C.Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1
InChIInChI=1S/C12H15ClN4.C10H17BN2O2.C8H10Cl2N2/c1-7(2)10-8(3)15-12(13)16-11(10)9-5-14-17(4)6-9;1-9(2)10(3,4)15-11(14-9)8-6-12-13(5)7-8;1-4(2)6-5(3)11-8(10)12-7(6)9/h5-7H,1-4H3;6-7H,1-5H3;4H,1-3H3
InChIKeyRDKQFGYRTJYCJO-UHFFFAOYSA-N
XLogP6.90
TPSA105.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.89
LogP ≤ 56.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

4-[(2-chloro-3-nitro-4-pyridinyl)oxy]aniline;4-[[2-(1-methylpyrazol-4-yl)-3-nitro-4-pyridinyl]oxy]aniline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 160982133
methyl 5-chlorobenzo[c][2,6]naphthyridine-8-carboxylate;methyl 5-(1-methylpyrazol-4-yl)benzo[c][2,6]naphthyridine-8-carboxylate;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 158133955
3-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole
CID 140816111
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CID 137333341
ethyl 2-[5-chloro-2-methyl-4-(4-propan-2-ylcyclohexen-1-yl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;ethyl 2-[2-methyl-5-(1-methylpyrazol-4-yl)-4-(4-propan-2-ylcyclohexen-1-yl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate;2-[2-methyl-5-(1-methylpyrazol-4-yl)-4-(4-propan-2-ylcyclohexen-1-yl)thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 159134311
1-(2-methylpropyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
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2-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzoxazole
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1-[(1-methylcyclopropyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
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bis(phosphanyl)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]phosphane
CID 123424092

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-methyl-6-(1-methylpyrazol-4-yl)-5-propan-2-ylpyrimidine;2,4-dichloro-6-methyl-5-propan-2-ylpyrimidine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The IUPAC name of 2-chloro-4-methyl-6-(1-methylpyrazol-4-yl)-5-propan-2-ylpyrimidine;2,4-dichloro-6-methyl-5-propan-2-ylpyrimidine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (CID 160594268) is 2-chloro-4-methyl-6-(1-methylpyrazol-4-yl)-5-propan-2-ylpyrimidine;2,4-dichloro-6-methyl-5-propan-2-ylpyrimidine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.
What is the SMILES notation for 2-chloro-4-methyl-6-(1-methylpyrazol-4-yl)-5-propan-2-ylpyrimidine;2,4-dichloro-6-methyl-5-propan-2-ylpyrimidine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The canonical SMILES for 2-chloro-4-methyl-6-(1-methylpyrazol-4-yl)-5-propan-2-ylpyrimidine;2,4-dichloro-6-methyl-5-propan-2-ylpyrimidine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is Cc1nc(Cl)nc(-c2cnn(C)c2)c1C(C)C.Cc1nc(Cl)nc(Cl)c1C(C)C.Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1.
What is the InChIKey of 2-chloro-4-methyl-6-(1-methylpyrazol-4-yl)-5-propan-2-ylpyrimidine;2,4-dichloro-6-methyl-5-propan-2-ylpyrimidine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The InChIKey is RDKQFGYRTJYCJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN4.C10H17BN2O2.C8H10Cl2N2/c1-7(2)10-8(3)15-12(13)16-11(10)9-5-14-17(4)6-9;1-9(2)10(3,4)15-11(14-9)8-6-12-13(5)7-8;1-4(2)6-5(3)11-8(10)12-7(6)9/h5-7H,1-4H3;6-7H,1-5H3;4H,1-3H3.
What are the key properties of 2-chloro-4-methyl-6-(1-methylpyrazol-4-yl)-5-propan-2-ylpyrimidine;2,4-dichloro-6-methyl-5-propan-2-ylpyrimidine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
2-chloro-4-methyl-6-(1-methylpyrazol-4-yl)-5-propan-2-ylpyrimidine;2,4-dichloro-6-methyl-5-propan-2-ylpyrimidine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole has a molecular weight of 663.89 g/mol, XLogP of 6.90, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-methyl-6-(1-methylpyrazol-4-yl)-5-propan-2-ylpyrimidine;2,4-dichloro-6-methyl-5-propan-2-ylpyrimidine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is sourced from PubChem (CID 160594268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).