tert-butyl N-[[(2S)-1-[(2,4-dichloropyrimidin-5-yl)methyl]piperidin-2-yl]methyl]carbamate

C16H24Cl2N4O2 — CID 97174287

IUPACtert-butyl N-[[(2S)-1-[(2,4-dichloropyrimidin-5-yl)methyl]piperidin-2-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@@H]1CCCCN1Cc1cnc(Cl)nc1Cl
InChIInChI=1S/C16H24Cl2N4O2/c1-16(2,3)24-15(23)20-9-12-6-4-5-7-22(12)10-11-8-19-14(18)21-13(11)17/h8,12H,4-7,9-10H2,1-3H3,(H,20,23)/t12-/m0/s1
InChIKeyBTEAVVBDPRQPSE-LBPRGKRZSA-N
MW375.30 g/mol
LogP3.66
Rot. Bonds4

About tert-butyl N-[[(2S)-1-[(2,4-dichloropyrimidin-5-yl)methyl]piperidin-2-yl]methyl]carbamate

tert-butyl N-[[(2S)-1-[(2,4-dichloropyrimidin-5-yl)methyl]piperidin-2-yl]methyl]carbamate (PubChem CID 97174287) has the molecular formula C16H24Cl2N4O2 and a molecular weight of 375.30 g/mol. Its IUPAC name is tert-butyl N-[[(2S)-1-[(2,4-dichloropyrimidin-5-yl)methyl]piperidin-2-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[(2S)-1-[(2,4-dichloropyrimidin-5-yl)methyl]piperidin-2-yl]methyl]carbamate
PubChem CID97174287
Molecular FormulaC16H24Cl2N4O2
Molecular Weight375.30 g/mol
Exact Mass374.13
IUPAC Nametert-butyl N-[[(2S)-1-[(2,4-dichloropyrimidin-5-yl)methyl]piperidin-2-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@@H]1CCCCN1Cc1cnc(Cl)nc1Cl
InChIInChI=1S/C16H24Cl2N4O2/c1-16(2,3)24-15(23)20-9-12-6-4-5-7-22(12)10-11-8-19-14(18)21-13(11)17/h8,12H,4-7,9-10H2,1-3H3,(H,20,23)/t12-/m0/s1
InChIKeyBTEAVVBDPRQPSE-LBPRGKRZSA-N
XLogP3.66
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.30
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[[(2S)-1-[(2,4-dichloropyrimidin-5-yl)methyl]piperidin-2-yl]methyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[[1-[(2-chloropyrimidin-4-yl)methyl]pyrrolidin-2-yl]methyl]carbamate
CID 71632412
tert-butyl N-[[1-[(4-chlorophenyl)methyl]piperidin-2-yl]methyl]carbamate
CID 83982523
tert-butyl N-[[(2R)-1-[(6-chloropyridazin-3-yl)methyl]piperidin-2-yl]methyl]carbamate
CID 97174292
tert-butyl N-[[1-(2-chloropyrimidin-4-yl)piperidin-2-yl]methyl]carbamate
CID 71632207
tert-butyl N-[[1-(1,3-thiazol-5-ylmethyl)piperidin-2-yl]methyl]carbamate
CID 71632263
tert-butyl N-[[(2R)-1-[(4-carbamoylphenyl)methyl]piperidin-2-yl]methyl]carbamate
CID 94799225
tert-butyl N-[1-[(2,4-dichloropyrimidin-5-yl)methyl]pyrrolidin-3-yl]carbamate
CID 71632178
tert-butyl (2S)-2-[[(2,4-dichloropyrimidin-5-yl)methylamino]methyl]pyrrolidine-1-carboxylate
CID 97172791
2-[(2R)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidin-1-yl]acetic acid
CID 96553784
tert-butyl N-[[(2R)-1-[(5-cyclopropyl-1,3,4-oxadiazol-2-yl)methyl]piperidin-2-yl]methyl]carbamate
CID 95296324
tert-butyl N-[[(2S)-1-(4-chloropyrimidin-2-yl)piperidin-2-yl]methyl]carbamate
CID 97174203
tert-butyl N-[[1-(2-methoxyethyl)piperidin-2-yl]methyl]carbamate
CID 60606736

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(2S)-1-[(2,4-dichloropyrimidin-5-yl)methyl]piperidin-2-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[(2S)-1-[(2,4-dichloropyrimidin-5-yl)methyl]piperidin-2-yl]methyl]carbamate (CID 97174287) is tert-butyl N-[[(2S)-1-[(2,4-dichloropyrimidin-5-yl)methyl]piperidin-2-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[(2S)-1-[(2,4-dichloropyrimidin-5-yl)methyl]piperidin-2-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[(2S)-1-[(2,4-dichloropyrimidin-5-yl)methyl]piperidin-2-yl]methyl]carbamate is CC(C)(C)OC(=O)NC[C@@H]1CCCCN1Cc1cnc(Cl)nc1Cl.
What is the InChIKey of tert-butyl N-[[(2S)-1-[(2,4-dichloropyrimidin-5-yl)methyl]piperidin-2-yl]methyl]carbamate?
The InChIKey is BTEAVVBDPRQPSE-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H24Cl2N4O2/c1-16(2,3)24-15(23)20-9-12-6-4-5-7-22(12)10-11-8-19-14(18)21-13(11)17/h8,12H,4-7,9-10H2,1-3H3,(H,20,23)/t12-/m0/s1.
What are the key properties of tert-butyl N-[[(2S)-1-[(2,4-dichloropyrimidin-5-yl)methyl]piperidin-2-yl]methyl]carbamate?
tert-butyl N-[[(2S)-1-[(2,4-dichloropyrimidin-5-yl)methyl]piperidin-2-yl]methyl]carbamate has a molecular weight of 375.30 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[(2S)-1-[(2,4-dichloropyrimidin-5-yl)methyl]piperidin-2-yl]methyl]carbamate is sourced from PubChem (CID 97174287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).