1-[4-[[5-tert-butyl-4-(2-cyclobutylethyl)pyrimidin-2-yl]methyl]cyclohexyl]-1-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-4-phenylbutan-2-one

C40H50N6O2 — CID 162484704

IUPAC1-[4-[[5-tert-butyl-4-(2-cyclobutylethyl)pyrimidin-2-yl]methyl]cyclohexyl]-1-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-4-phenylbutan-2-one
SMILESCOc1ncc(-c2cnc(C(C(=O)CCc3ccccc3)C3CCC(Cc4ncc(C(C)(C)C)c(CCC5CCC5)n4)CC3)cn2)cn1
InChIInChI=1S/C40H50N6O2/c1-40(2,3)32-24-43-37(46-33(32)19-15-28-11-8-12-28)21-29-13-17-30(18-14-29)38(36(47)20-16-27-9-6-5-7-10-27)35-26-41-34(25-42-35)31-22-44-39(48-4)45-23-31/h5-7,9-10,22-26,28-30,38H,8,11-21H2,1-4H3
InChIKeyPMHYDBQHNGVIGI-UHFFFAOYSA-N
MW646.88 g/mol
LogP8.10
Rot. Bonds13

About 1-[4-[[5-tert-butyl-4-(2-cyclobutylethyl)pyrimidin-2-yl]methyl]cyclohexyl]-1-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-4-phenylbutan-2-one

1-[4-[[5-tert-butyl-4-(2-cyclobutylethyl)pyrimidin-2-yl]methyl]cyclohexyl]-1-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-4-phenylbutan-2-one (PubChem CID 162484704) has the molecular formula C40H50N6O2 and a molecular weight of 646.88 g/mol. Its IUPAC name is 1-[4-[[5-tert-butyl-4-(2-cyclobutylethyl)pyrimidin-2-yl]methyl]cyclohexyl]-1-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-4-phenylbutan-2-one.

Molecular Properties

Compound Name1-[4-[[5-tert-butyl-4-(2-cyclobutylethyl)pyrimidin-2-yl]methyl]cyclohexyl]-1-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-4-phenylbutan-2-one
PubChem CID162484704
Molecular FormulaC40H50N6O2
Molecular Weight646.88 g/mol
Exact Mass646.40
IUPAC Name1-[4-[[5-tert-butyl-4-(2-cyclobutylethyl)pyrimidin-2-yl]methyl]cyclohexyl]-1-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-4-phenylbutan-2-one
SMILESCOc1ncc(-c2cnc(C(C(=O)CCc3ccccc3)C3CCC(Cc4ncc(C(C)(C)C)c(CCC5CCC5)n4)CC3)cn2)cn1
InChIInChI=1S/C40H50N6O2/c1-40(2,3)32-24-43-37(46-33(32)19-15-28-11-8-12-28)21-29-13-17-30(18-14-29)38(36(47)20-16-27-9-6-5-7-10-27)35-26-41-34(25-42-35)31-22-44-39(48-4)45-23-31/h5-7,9-10,22-26,28-30,38H,8,11-21H2,1-4H3
InChIKeyPMHYDBQHNGVIGI-UHFFFAOYSA-N
XLogP8.10
TPSA103.64 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.88
LogP ≤ 58.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-[4-[[5-tert-butyl-4-(2-cyclobutylethyl)pyrimidin-2-yl]methyl]cyclohexyl]-1-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-4-phenylbutan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[5-tert-butyl-4-(2-cyclobutylethyl)pyrimidin-2-yl]methyl]cyclohexyl]-1-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-4-phenylbutan-2-one?
The IUPAC name of 1-[4-[[5-tert-butyl-4-(2-cyclobutylethyl)pyrimidin-2-yl]methyl]cyclohexyl]-1-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-4-phenylbutan-2-one (CID 162484704) is 1-[4-[[5-tert-butyl-4-(2-cyclobutylethyl)pyrimidin-2-yl]methyl]cyclohexyl]-1-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-4-phenylbutan-2-one.
What is the SMILES notation for 1-[4-[[5-tert-butyl-4-(2-cyclobutylethyl)pyrimidin-2-yl]methyl]cyclohexyl]-1-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-4-phenylbutan-2-one?
The canonical SMILES for 1-[4-[[5-tert-butyl-4-(2-cyclobutylethyl)pyrimidin-2-yl]methyl]cyclohexyl]-1-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-4-phenylbutan-2-one is COc1ncc(-c2cnc(C(C(=O)CCc3ccccc3)C3CCC(Cc4ncc(C(C)(C)C)c(CCC5CCC5)n4)CC3)cn2)cn1.
What is the InChIKey of 1-[4-[[5-tert-butyl-4-(2-cyclobutylethyl)pyrimidin-2-yl]methyl]cyclohexyl]-1-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-4-phenylbutan-2-one?
The InChIKey is PMHYDBQHNGVIGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H50N6O2/c1-40(2,3)32-24-43-37(46-33(32)19-15-28-11-8-12-28)21-29-13-17-30(18-14-29)38(36(47)20-16-27-9-6-5-7-10-27)35-26-41-34(25-42-35)31-22-44-39(48-4)45-23-31/h5-7,9-10,22-26,28-30,38H,8,11-21H2,1-4H3.
What are the key properties of 1-[4-[[5-tert-butyl-4-(2-cyclobutylethyl)pyrimidin-2-yl]methyl]cyclohexyl]-1-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-4-phenylbutan-2-one?
1-[4-[[5-tert-butyl-4-(2-cyclobutylethyl)pyrimidin-2-yl]methyl]cyclohexyl]-1-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-4-phenylbutan-2-one has a molecular weight of 646.88 g/mol, XLogP of 8.10, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[5-tert-butyl-4-(2-cyclobutylethyl)pyrimidin-2-yl]methyl]cyclohexyl]-1-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-4-phenylbutan-2-one is sourced from PubChem (CID 162484704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).