tert-butyl N-[[1-(2-chloro-5-fluoropyrimidin-4-yl)piperidin-4-yl]methyl]carbamate

C15H22ClFN4O2 — CID 57990280

IUPACtert-butyl N-[[1-(2-chloro-5-fluoropyrimidin-4-yl)piperidin-4-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CCN(CC1)C2=NC(=NC=C2F)Cl
InChIInChI=1S/C15H22ClFN4O2/c1-15(2,3)23-14(22)19-8-10-4-6-21(7-5-10)12-11(17)9-18-13(16)20-12/h9-10H,4-8H2,1-3H3,(H,19,22)
InChIKeyZQRPXSYZGMDEFB-UHFFFAOYSA-N
MW344.81 g/mol
LogP3.20
Rot. Bonds5

About tert-butyl N-[[1-(2-chloro-5-fluoropyrimidin-4-yl)piperidin-4-yl]methyl]carbamate

tert-butyl N-[[1-(2-chloro-5-fluoropyrimidin-4-yl)piperidin-4-yl]methyl]carbamate (PubChem CID 57990280) has the molecular formula C15H22ClFN4O2 and a molecular weight of 344.81 g/mol. Its IUPAC name is tert-butyl N-[[1-(2-chloro-5-fluoropyrimidin-4-yl)piperidin-4-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[1-(2-chloro-5-fluoropyrimidin-4-yl)piperidin-4-yl]methyl]carbamate
PubChem CID57990280
Molecular FormulaC15H22ClFN4O2
Molecular Weight344.81 g/mol
Exact Mass344.14
IUPAC Nametert-butyl N-[[1-(2-chloro-5-fluoropyrimidin-4-yl)piperidin-4-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CCN(CC1)C2=NC(=NC=C2F)Cl
InChIInChI=1S/C15H22ClFN4O2/c1-15(2,3)23-14(22)19-8-10-4-6-21(7-5-10)12-11(17)9-18-13(16)20-12/h9-10H,4-8H2,1-3H3,(H,19,22)
InChIKeyZQRPXSYZGMDEFB-UHFFFAOYSA-N
XLogP3.20
TPSA67.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity399

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.81
LogP ≤ 53.20
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-(2-chloro-5-fluoropyrimidin-4-yl)piperidin-4-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[1-(2-chloro-5-fluoropyrimidin-4-yl)piperidin-4-yl]methyl]carbamate (CID 57990280) is tert-butyl N-[[1-(2-chloro-5-fluoropyrimidin-4-yl)piperidin-4-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[1-(2-chloro-5-fluoropyrimidin-4-yl)piperidin-4-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[1-(2-chloro-5-fluoropyrimidin-4-yl)piperidin-4-yl]methyl]carbamate is CC(C)(C)OC(=O)NCC1CCN(CC1)C2=NC(=NC=C2F)Cl.
What is the InChIKey of tert-butyl N-[[1-(2-chloro-5-fluoropyrimidin-4-yl)piperidin-4-yl]methyl]carbamate?
The InChIKey is ZQRPXSYZGMDEFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClFN4O2/c1-15(2,3)23-14(22)19-8-10-4-6-21(7-5-10)12-11(17)9-18-13(16)20-12/h9-10H,4-8H2,1-3H3,(H,19,22).
What are the key properties of tert-butyl N-[[1-(2-chloro-5-fluoropyrimidin-4-yl)piperidin-4-yl]methyl]carbamate?
tert-butyl N-[[1-(2-chloro-5-fluoropyrimidin-4-yl)piperidin-4-yl]methyl]carbamate has a molecular weight of 344.81 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[1-(2-chloro-5-fluoropyrimidin-4-yl)piperidin-4-yl]methyl]carbamate is sourced from PubChem (CID 57990280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).