tert-butyl 4-[[(2-chloropyrimidin-4-yl)-(2,3-dihydro-1-benzofuran-5-carbonyl)amino]methyl]piperidine-1-carboxylate

C24H29ClN4O4 — CID 58702184

IUPACtert-butyl 4-[[(2-chloropyrimidin-4-yl)-(2,3-dihydro-1-benzofuran-5-carbonyl)amino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CN(C(=O)c2ccc3c(c2)CCO3)c2ccnc(Cl)n2)CC1
InChIInChI=1S/C24H29ClN4O4/c1-24(2,3)33-23(31)28-11-7-16(8-12-28)15-29(20-6-10-26-22(25)27-20)21(30)18-4-5-19-17(14-18)9-13-32-19/h4-6,10,14,16H,7-9,11-13,15H2,1-3H3
InChIKeyXZVUDTYCQCAPCU-UHFFFAOYSA-N
MW472.97 g/mol
LogP4.36
Rot. Bonds4

About tert-butyl 4-[[(2-chloropyrimidin-4-yl)-(2,3-dihydro-1-benzofuran-5-carbonyl)amino]methyl]piperidine-1-carboxylate

tert-butyl 4-[[(2-chloropyrimidin-4-yl)-(2,3-dihydro-1-benzofuran-5-carbonyl)amino]methyl]piperidine-1-carboxylate (PubChem CID 58702184) has the molecular formula C24H29ClN4O4 and a molecular weight of 472.97 g/mol. Its IUPAC name is tert-butyl 4-[[(2-chloropyrimidin-4-yl)-(2,3-dihydro-1-benzofuran-5-carbonyl)amino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[(2-chloropyrimidin-4-yl)-(2,3-dihydro-1-benzofuran-5-carbonyl)amino]methyl]piperidine-1-carboxylate
PubChem CID58702184
Molecular FormulaC24H29ClN4O4
Molecular Weight472.97 g/mol
Exact Mass472.19
IUPAC Nametert-butyl 4-[[(2-chloropyrimidin-4-yl)-(2,3-dihydro-1-benzofuran-5-carbonyl)amino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CN(C(=O)c2ccc3c(c2)CCO3)c2ccnc(Cl)n2)CC1
InChIInChI=1S/C24H29ClN4O4/c1-24(2,3)33-23(31)28-11-7-16(8-12-28)15-29(20-6-10-26-22(25)27-20)21(30)18-4-5-19-17(14-18)9-13-32-19/h4-6,10,14,16H,7-9,11-13,15H2,1-3H3
InChIKeyXZVUDTYCQCAPCU-UHFFFAOYSA-N
XLogP4.36
TPSA84.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.97
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[[(2-chloropyrimidin-4-yl)-(2,3-dihydro-1-benzofuran-5-carbonyl)amino]methyl]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[[2,3-dihydro-1-benzofuran-5-carbonyl-[2-[[(2S)-2-hydroxycyclopentyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate
CID 58702351
tert-butyl 4-[[(2-chloropyrimidin-4-yl)-methylamino]methyl]piperidine-1-carboxylate
CID 71647831
tert-butyl 4-[[[2-(cyclohexylamino)pyrimidin-4-yl]-[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]amino]methyl]piperidine-1-carboxylate;formaldehyde
CID 143029243
tert-butyl 4-[[[2-(methylamino)pyrimidin-4-yl]-(naphthalene-2-carbonyl)amino]methyl]piperidine-1-carboxylate
CID 58702486
tert-butyl 4-[[[2-(cyclohexylamino)pyrimidin-4-yl]-(naphthalene-2-carbonyl)amino]methyl]piperidine-1-carboxylate
CID 58702239
tert-butyl N-(2-chloropyrimidin-4-yl)-N-(cyclopropylmethyl)carbamate
CID 154776228
tert-butyl N-[[(4S)-5-[[(2-chloropyrimidin-4-yl)-(2,3-dihydro-1-benzofuran-5-carbonyl)amino]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]carbamate;tert-butyl N-[[(4S)-5-[[2,3-dihydro-1-benzofuran-5-carbonyl-[2-(propan-2-ylamino)pyrimidin-4-yl]amino]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]carbamate;propan-2-amine
CID 159507950
methyl (2R)-2-[[4-[2,3-dihydro-1-benzofuran-5-carbonyl(piperidin-4-ylmethyl)amino]pyrimidin-2-yl]amino]propanoate
CID 58702496
N-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-N-[(1-sulfamoylpiperidin-4-yl)methyl]-2,3-dihydro-1-benzofuran-5-carboxamide
CID 46886166
tert-butyl (3R)-3-[(2-chloropyrimidin-4-yl)-methylamino]pyrrolidine-1-carboxylate
CID 71646667
tert-butyl (3S)-3-[[(2-chloropyrimidin-4-yl)methyl-methylamino]methyl]pyrrolidine-1-carboxylate
CID 97167669
tert-butyl 3-[[2,3-dihydro-1,4-benzodioxine-6-carbonyl(methyl)amino]methyl]pyrrolidine-1-carboxylate
CID 71647743

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[(2-chloropyrimidin-4-yl)-(2,3-dihydro-1-benzofuran-5-carbonyl)amino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[(2-chloropyrimidin-4-yl)-(2,3-dihydro-1-benzofuran-5-carbonyl)amino]methyl]piperidine-1-carboxylate (CID 58702184) is tert-butyl 4-[[(2-chloropyrimidin-4-yl)-(2,3-dihydro-1-benzofuran-5-carbonyl)amino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[(2-chloropyrimidin-4-yl)-(2,3-dihydro-1-benzofuran-5-carbonyl)amino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[(2-chloropyrimidin-4-yl)-(2,3-dihydro-1-benzofuran-5-carbonyl)amino]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CN(C(=O)c2ccc3c(c2)CCO3)c2ccnc(Cl)n2)CC1.
What is the InChIKey of tert-butyl 4-[[(2-chloropyrimidin-4-yl)-(2,3-dihydro-1-benzofuran-5-carbonyl)amino]methyl]piperidine-1-carboxylate?
The InChIKey is XZVUDTYCQCAPCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN4O4/c1-24(2,3)33-23(31)28-11-7-16(8-12-28)15-29(20-6-10-26-22(25)27-20)21(30)18-4-5-19-17(14-18)9-13-32-19/h4-6,10,14,16H,7-9,11-13,15H2,1-3H3.
What are the key properties of tert-butyl 4-[[(2-chloropyrimidin-4-yl)-(2,3-dihydro-1-benzofuran-5-carbonyl)amino]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[(2-chloropyrimidin-4-yl)-(2,3-dihydro-1-benzofuran-5-carbonyl)amino]methyl]piperidine-1-carboxylate has a molecular weight of 472.97 g/mol, XLogP of 4.36, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[(2-chloropyrimidin-4-yl)-(2,3-dihydro-1-benzofuran-5-carbonyl)amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 58702184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).