tert-butyl N-[[1-[(2-chloropyrimidin-4-yl)methyl]pyrrolidin-2-yl]methyl]carbamate

C15H23ClN4O2 — CID 71632412

IUPACtert-butyl N-[[1-[(2-chloropyrimidin-4-yl)methyl]pyrrolidin-2-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CCCN1Cc1ccnc(Cl)n1
InChIInChI=1S/C15H23ClN4O2/c1-15(2,3)22-14(21)18-9-12-5-4-8-20(12)10-11-6-7-17-13(16)19-11/h6-7,12H,4-5,8-10H2,1-3H3,(H,18,21)
InChIKeyYKPYCQDOPSLAIK-UHFFFAOYSA-N
MW326.83 g/mol
LogP2.62
Rot. Bonds4

About tert-butyl N-[[1-[(2-chloropyrimidin-4-yl)methyl]pyrrolidin-2-yl]methyl]carbamate

tert-butyl N-[[1-[(2-chloropyrimidin-4-yl)methyl]pyrrolidin-2-yl]methyl]carbamate (PubChem CID 71632412) has the molecular formula C15H23ClN4O2 and a molecular weight of 326.83 g/mol. Its IUPAC name is tert-butyl N-[[1-[(2-chloropyrimidin-4-yl)methyl]pyrrolidin-2-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[1-[(2-chloropyrimidin-4-yl)methyl]pyrrolidin-2-yl]methyl]carbamate
PubChem CID71632412
Molecular FormulaC15H23ClN4O2
Molecular Weight326.83 g/mol
Exact Mass326.15
IUPAC Nametert-butyl N-[[1-[(2-chloropyrimidin-4-yl)methyl]pyrrolidin-2-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CCCN1Cc1ccnc(Cl)n1
InChIInChI=1S/C15H23ClN4O2/c1-15(2,3)22-14(21)18-9-12-5-4-8-20(12)10-11-6-7-17-13(16)19-11/h6-7,12H,4-5,8-10H2,1-3H3,(H,18,21)
InChIKeyYKPYCQDOPSLAIK-UHFFFAOYSA-N
XLogP2.62
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.83
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[[1-(2-chloropyrimidin-4-yl)piperidin-2-yl]methyl]carbamate
CID 71632207
tert-butyl N-[[(2R)-1-[(6-chloropyridazin-3-yl)methyl]piperidin-2-yl]methyl]carbamate
CID 97174292
tert-butyl N-[[(2S)-1-[(2,4-dichloropyrimidin-5-yl)methyl]piperidin-2-yl]methyl]carbamate
CID 97174287
tert-butyl N-[[1-[(4-chlorophenyl)methyl]piperidin-2-yl]methyl]carbamate
CID 83982523
tert-butyl N-[[(3R)-1-(2-chloropyrimidin-4-yl)piperidin-3-yl]methyl]carbamate
CID 97174350
tert-butyl N-[[(2S)-1-(4-chloropyrimidin-2-yl)piperidin-2-yl]methyl]carbamate
CID 97174203
tert-butyl N-[[(2R)-1-[(4-carbamoylphenyl)methyl]piperidin-2-yl]methyl]carbamate
CID 94799225
tert-butyl 2-[[(2-chloropyrimidin-4-yl)methylamino]methyl]piperidine-1-carboxylate
CID 71631733
tert-butyl N-[(3R)-1-[(2-chloropyrimidin-4-yl)methyl]piperidin-3-yl]-N-methylcarbamate
CID 97167031
tert-butyl N-[[1-(2-methyl-4-pyridinyl)pyrrolidin-2-yl]methyl]carbamate
CID 133464758
tert-butyl N-[[1-(1,3-thiazol-5-ylmethyl)piperidin-2-yl]methyl]carbamate
CID 71632263
tert-butyl N-[[(2R)-1-[2-(furan-2-yl)-2-oxoethyl]pyrrolidin-2-yl]methyl]carbamate
CID 97174574

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-[(2-chloropyrimidin-4-yl)methyl]pyrrolidin-2-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[1-[(2-chloropyrimidin-4-yl)methyl]pyrrolidin-2-yl]methyl]carbamate (CID 71632412) is tert-butyl N-[[1-[(2-chloropyrimidin-4-yl)methyl]pyrrolidin-2-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[1-[(2-chloropyrimidin-4-yl)methyl]pyrrolidin-2-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[1-[(2-chloropyrimidin-4-yl)methyl]pyrrolidin-2-yl]methyl]carbamate is CC(C)(C)OC(=O)NCC1CCCN1Cc1ccnc(Cl)n1.
What is the InChIKey of tert-butyl N-[[1-[(2-chloropyrimidin-4-yl)methyl]pyrrolidin-2-yl]methyl]carbamate?
The InChIKey is YKPYCQDOPSLAIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClN4O2/c1-15(2,3)22-14(21)18-9-12-5-4-8-20(12)10-11-6-7-17-13(16)19-11/h6-7,12H,4-5,8-10H2,1-3H3,(H,18,21).
What are the key properties of tert-butyl N-[[1-[(2-chloropyrimidin-4-yl)methyl]pyrrolidin-2-yl]methyl]carbamate?
tert-butyl N-[[1-[(2-chloropyrimidin-4-yl)methyl]pyrrolidin-2-yl]methyl]carbamate has a molecular weight of 326.83 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[1-[(2-chloropyrimidin-4-yl)methyl]pyrrolidin-2-yl]methyl]carbamate is sourced from PubChem (CID 71632412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).