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

C23H30Cl2N4O3 — CID 156805966

IUPACtert-butyl N-[1-[5-(2,3-dichlorophenyl)-4-methoxy-6-methylpyrimidin-2-yl]-4-methylpiperidin-4-yl]carbamate
SMILESCOc1nc(N2CCC(C)(NC(=O)OC(C)(C)C)CC2)nc(C)c1-c1cccc(Cl)c1Cl
InChIInChI=1S/C23H30Cl2N4O3/c1-14-17(15-8-7-9-16(24)18(15)25)19(31-6)27-20(26-14)29-12-10-23(5,11-13-29)28-21(30)32-22(2,3)4/h7-9H,10-13H2,1-6H3,(H,28,30)
InChIKeyIFLFTUKLGCTLKD-UHFFFAOYSA-N
MW481.42 g/mol
LogP5.65
Rot. Bonds4

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

tert-butyl N-[1-[5-(2,3-dichlorophenyl)-4-methoxy-6-methylpyrimidin-2-yl]-4-methylpiperidin-4-yl]carbamate (PubChem CID 156805966) has the molecular formula C23H30Cl2N4O3 and a molecular weight of 481.42 g/mol. Its IUPAC name is tert-butyl N-[1-[5-(2,3-dichlorophenyl)-4-methoxy-6-methylpyrimidin-2-yl]-4-methylpiperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[5-(2,3-dichlorophenyl)-4-methoxy-6-methylpyrimidin-2-yl]-4-methylpiperidin-4-yl]carbamate
PubChem CID156805966
Molecular FormulaC23H30Cl2N4O3
Molecular Weight481.42 g/mol
Exact Mass480.17
IUPAC Nametert-butyl N-[1-[5-(2,3-dichlorophenyl)-4-methoxy-6-methylpyrimidin-2-yl]-4-methylpiperidin-4-yl]carbamate
SMILESCOc1nc(N2CCC(C)(NC(=O)OC(C)(C)C)CC2)nc(C)c1-c1cccc(Cl)c1Cl
InChIInChI=1S/C23H30Cl2N4O3/c1-14-17(15-8-7-9-16(24)18(15)25)19(31-6)27-20(26-14)29-12-10-23(5,11-13-29)28-21(30)32-22(2,3)4/h7-9H,10-13H2,1-6H3,(H,28,30)
InChIKeyIFLFTUKLGCTLKD-UHFFFAOYSA-N
XLogP5.65
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.42
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[1-[4-cyano-5-(2,3-dichlorophenyl)-6-methylpyrimidin-2-yl]-4-methylpiperidin-4-yl]carbamate
CID 155089509
tert-butyl N-[1-(5-bromo-4-methoxy-6-methylpyrimidin-2-yl)-4-methylpiperidin-4-yl]carbamate
CID 156805985
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
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
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
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
6-(2,3-dichlorophenyl)-1-hydroxy-5-[(4-methoxyphenyl)methoxy]-2-methyl-3-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazine-2-carboxylic acid
CID 175443132
tert-butyl N-[1-[5-(2,3-dichlorophenyl)sulfanyl-6-[(4-methoxyphenyl)methoxy]pyrazin-2-yl]-4-methylpiperidin-4-yl]carbamate
CID 138735062
tert-butyl N-[1-(2-chloropyrimidin-4-yl)-4-methylpiperidin-4-yl]carbamate
CID 19694924
tert-butyl N-[[1-[5-(2,3-dichlorophenyl)sulfanyl-4-methoxypyrimidin-2-yl]-4-methylpiperidin-4-yl]methyl]carbamate
CID 140904073
methyl 6-(2,3-dichlorophenyl)sulfanyl-5-[(4-methoxyphenyl)methoxy]-3-[4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazine-2-carboxylate
CID 138735087

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[5-(2,3-dichlorophenyl)-4-methoxy-6-methylpyrimidin-2-yl]-4-methylpiperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[5-(2,3-dichlorophenyl)-4-methoxy-6-methylpyrimidin-2-yl]-4-methylpiperidin-4-yl]carbamate (CID 156805966) is tert-butyl N-[1-[5-(2,3-dichlorophenyl)-4-methoxy-6-methylpyrimidin-2-yl]-4-methylpiperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[5-(2,3-dichlorophenyl)-4-methoxy-6-methylpyrimidin-2-yl]-4-methylpiperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[5-(2,3-dichlorophenyl)-4-methoxy-6-methylpyrimidin-2-yl]-4-methylpiperidin-4-yl]carbamate is COc1nc(N2CCC(C)(NC(=O)OC(C)(C)C)CC2)nc(C)c1-c1cccc(Cl)c1Cl.
What is the InChIKey of tert-butyl N-[1-[5-(2,3-dichlorophenyl)-4-methoxy-6-methylpyrimidin-2-yl]-4-methylpiperidin-4-yl]carbamate?
The InChIKey is IFLFTUKLGCTLKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30Cl2N4O3/c1-14-17(15-8-7-9-16(24)18(15)25)19(31-6)27-20(26-14)29-12-10-23(5,11-13-29)28-21(30)32-22(2,3)4/h7-9H,10-13H2,1-6H3,(H,28,30).
What are the key properties of tert-butyl N-[1-[5-(2,3-dichlorophenyl)-4-methoxy-6-methylpyrimidin-2-yl]-4-methylpiperidin-4-yl]carbamate?
tert-butyl N-[1-[5-(2,3-dichlorophenyl)-4-methoxy-6-methylpyrimidin-2-yl]-4-methylpiperidin-4-yl]carbamate has a molecular weight of 481.42 g/mol, XLogP of 5.65, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[5-(2,3-dichlorophenyl)-4-methoxy-6-methylpyrimidin-2-yl]-4-methylpiperidin-4-yl]carbamate is sourced from PubChem (CID 156805966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).