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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Related Compounds

tert-butyl N-[1-[5-(2,3-dichlorophenyl)-4-methoxy-6-methylpyrimidin-2-yl]-4-methylpiperidin-4-yl]carbamate
CID 156805966
tert-butyl N-[(6R)-1'-[4-cyano-5-(2,3-dichlorophenyl)-6-methylpyrimidin-2-yl]spiro[5,6-dihydrocyclopenta[b]pyridine-7,4'-piperidine]-6-yl]carbamate
CID 156805976
tert-butyl 2-[1-[4-amino-6-cyano-5-(2,3-dichlorophenyl)pyrimidin-2-yl]-4-methylpiperidin-4-yl]acetate
CID 158451234
5-(2,3-dichlorophenyl)-6-methyl-2-(3-oxospiro[1H-indene-2,4'-piperidine]-1'-yl)pyrimidine-4-carbonitrile
CID 155089463
2-[(2R)-2-aminospiro[1,2-dihydroindene-3,4'-piperidine]-1'-yl]-5-(2,3-dichlorophenyl)-6-methylpyrimidine-4-carbonitrile
CID 156806027
tert-butyl N-[1-[7-(2,3-dichlorophenyl)-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]-4-methylpiperidin-4-yl]carbamate
CID 135257079
2-(3-aminospiro[3H-furo[2,3-b]pyridine-2,4'-piperidine]-1'-yl)-5-(2,3-dichlorophenyl)-6-methylpyrimidine-4-carbonitrile
CID 155089411
(R)-N-[1'-[4-cyano-5-(2,3-dichlorophenyl)-6-methylpyrimidin-2-yl]spiro[3H-indene-2,4'-piperidine]-1-ylidene]-2-methylpropane-2-sulfinamide
CID 155612803
3-(2,3-dichlorophenyl)-6-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2H-pyrazolo[3,4-b]pyrazine-5-carboxylic acid
CID 175495648
2-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-5-(2,3-dichlorophenyl)-6-methylpyrimidine-4-carbonitrile
CID 156805975
tert-butyl 3-(2,3-dichlorophenyl)-5-ethenyl-6-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazolo[3,4-b]pyrazine-1-carboxylate
CID 153300178
tert-butyl 3-(2,3-dichlorophenyl)-6-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazolo[4,3-b]pyridine-1-carboxylate
CID 150337997

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).