tert-butyl N-[1-[4-cyano-5-(2,3-dichlorophenyl)-6-methylpyrimidin-2-yl]-4-methylpiperidin-4-yl]carbamate

C23H27Cl2N5O2 — CID 155089509

IUPACtert-butyl N-[1-[4-cyano-5-(2,3-dichlorophenyl)-6-methylpyrimidin-2-yl]-4-methylpiperidin-4-yl]carbamate
SMILESCc1nc(N2CCC(C)(NC(=O)OC(C)(C)C)CC2)nc(C#N)c1-c1cccc(Cl)c1Cl
InChIInChI=1S/C23H27Cl2N5O2/c1-14-18(15-7-6-8-16(24)19(15)25)17(13-26)28-20(27-14)30-11-9-23(5,10-12-30)29-21(31)32-22(2,3)4/h6-8H,9-12H2,1-5H3,(H,29,31)
InChIKeyWNVGFIYJHGXLAQ-UHFFFAOYSA-N
MW476.41 g/mol
LogP5.51
Rot. Bonds3

About tert-butyl N-[1-[4-cyano-5-(2,3-dichlorophenyl)-6-methylpyrimidin-2-yl]-4-methylpiperidin-4-yl]carbamate

tert-butyl N-[1-[4-cyano-5-(2,3-dichlorophenyl)-6-methylpyrimidin-2-yl]-4-methylpiperidin-4-yl]carbamate (PubChem CID 155089509) has the molecular formula C23H27Cl2N5O2 and a molecular weight of 476.41 g/mol. Its IUPAC name is tert-butyl N-[1-[4-cyano-5-(2,3-dichlorophenyl)-6-methylpyrimidin-2-yl]-4-methylpiperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[4-cyano-5-(2,3-dichlorophenyl)-6-methylpyrimidin-2-yl]-4-methylpiperidin-4-yl]carbamate
PubChem CID155089509
Molecular FormulaC23H27Cl2N5O2
Molecular Weight476.41 g/mol
Exact Mass475.15
IUPAC Nametert-butyl N-[1-[4-cyano-5-(2,3-dichlorophenyl)-6-methylpyrimidin-2-yl]-4-methylpiperidin-4-yl]carbamate
SMILESCc1nc(N2CCC(C)(NC(=O)OC(C)(C)C)CC2)nc(C#N)c1-c1cccc(Cl)c1Cl
InChIInChI=1S/C23H27Cl2N5O2/c1-14-18(15-7-6-8-16(24)19(15)25)17(13-26)28-20(27-14)30-11-9-23(5,10-12-30)29-21(31)32-22(2,3)4/h6-8H,9-12H2,1-5H3,(H,29,31)
InChIKeyWNVGFIYJHGXLAQ-UHFFFAOYSA-N
XLogP5.51
TPSA91.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.41
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[4-cyano-5-(2,3-dichlorophenyl)-6-methylpyrimidin-2-yl]-4-methylpiperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[4-cyano-5-(2,3-dichlorophenyl)-6-methylpyrimidin-2-yl]-4-methylpiperidin-4-yl]carbamate (CID 155089509) is tert-butyl N-[1-[4-cyano-5-(2,3-dichlorophenyl)-6-methylpyrimidin-2-yl]-4-methylpiperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[4-cyano-5-(2,3-dichlorophenyl)-6-methylpyrimidin-2-yl]-4-methylpiperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[4-cyano-5-(2,3-dichlorophenyl)-6-methylpyrimidin-2-yl]-4-methylpiperidin-4-yl]carbamate is Cc1nc(N2CCC(C)(NC(=O)OC(C)(C)C)CC2)nc(C#N)c1-c1cccc(Cl)c1Cl.
What is the InChIKey of tert-butyl N-[1-[4-cyano-5-(2,3-dichlorophenyl)-6-methylpyrimidin-2-yl]-4-methylpiperidin-4-yl]carbamate?
The InChIKey is WNVGFIYJHGXLAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27Cl2N5O2/c1-14-18(15-7-6-8-16(24)19(15)25)17(13-26)28-20(27-14)30-11-9-23(5,10-12-30)29-21(31)32-22(2,3)4/h6-8H,9-12H2,1-5H3,(H,29,31).
What are the key properties of tert-butyl N-[1-[4-cyano-5-(2,3-dichlorophenyl)-6-methylpyrimidin-2-yl]-4-methylpiperidin-4-yl]carbamate?
tert-butyl N-[1-[4-cyano-5-(2,3-dichlorophenyl)-6-methylpyrimidin-2-yl]-4-methylpiperidin-4-yl]carbamate has a molecular weight of 476.41 g/mol, XLogP of 5.51, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[4-cyano-5-(2,3-dichlorophenyl)-6-methylpyrimidin-2-yl]-4-methylpiperidin-4-yl]carbamate is sourced from PubChem (CID 155089509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).