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

C17H26ClFN4O2 — CID 57722687

IUPACtert-butyl N-[[4-[[(2-chloro-5-fluoropyrimidin-4-yl)amino]methyl]cyclohexyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CCC(CC1)CNC2=NC(=NC=C2F)Cl
InChIInChI=1S/C17H26ClFN4O2/c1-17(2,3)25-16(24)22-9-12-6-4-11(5-7-12)8-20-14-13(19)10-21-15(18)23-14/h10-12H,4-9H2,1-3H3,(H,22,24)(H,20,21,23)
InChIKeyGEPONYTUDJGMKV-UHFFFAOYSA-N
MW372.90 g/mol
LogP4.00
Rot. Bonds7

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

tert-butyl N-[[4-[[(2-chloro-5-fluoropyrimidin-4-yl)amino]methyl]cyclohexyl]methyl]carbamate (PubChem CID 57722687) has the molecular formula C17H26ClFN4O2 and a molecular weight of 372.90 g/mol. Its IUPAC name is tert-butyl N-[[4-[[(2-chloro-5-fluoropyrimidin-4-yl)amino]methyl]cyclohexyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-[[(2-chloro-5-fluoropyrimidin-4-yl)amino]methyl]cyclohexyl]methyl]carbamate
PubChem CID57722687
Molecular FormulaC17H26ClFN4O2
Molecular Weight372.90 g/mol
Exact Mass372.17
IUPAC Nametert-butyl N-[[4-[[(2-chloro-5-fluoropyrimidin-4-yl)amino]methyl]cyclohexyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CCC(CC1)CNC2=NC(=NC=C2F)Cl
InChIInChI=1S/C17H26ClFN4O2/c1-17(2,3)25-16(24)22-9-12-6-4-11(5-7-12)8-20-14-13(19)10-21-15(18)23-14/h10-12H,4-9H2,1-3H3,(H,22,24)(H,20,21,23)
InChIKeyGEPONYTUDJGMKV-UHFFFAOYSA-N
XLogP4.00
TPSA76.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity427

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.90
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[[4-[[(2-chloro-5-fluoropyrimidin-4-yl)amino]methyl]cyclohexyl]methyl]carbamate with MolForge

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Related Compounds

Carbamic acid, N-(1-(2-chloro-5-fluoro-4-pyrimidinyl)-4-piperidinyl)-, 1,1-dimethylethyl ester
CID 56763778
tert-butyl N-[[1-[(5-bromo-2-chloro-pyrimidin-4-yl)amino]cyclohexyl]methyl]carbamate
CID 86695602
4-[[(2-Chloro-5-fluoropyrimidin-4-yl)amino]methyl]piperidine-1-carboxylic acid
CID 22135571
Tert-butyl 1'-(2-chloro-5-fluoropyrimidin-4-yl)-4,4'-bipiperidine-1-carboxylate
CID 24959603
{(R)-1-[(2-Chloro-5-fluoro-pyrimidin-4-ylamino)-methyl]-propyl}-carbamic acid tert-butyl ester
CID 57898472
tert-butyl N-[[1-(2-chloro-5-fluoropyrimidin-4-yl)piperidin-4-yl]methyl]carbamate
CID 57990280
tert-butyl N-[[1-(2-chloro-5-fluoropyrimidin-4-yl)piperidin-2-yl]methyl]carbamate
CID 57990330
tert-butyl N-[(1R,3S)-5-[[(2-chloro-5-fluoropyrimidin-4-yl)amino]methyl]-2-adamantyl]carbamate
CID 58324772
Tert-butyl 1'-(5-fluoro-2-methoxypyrimidin-4-yl)-4,4'-bipiperidine-1-carboxylate
CID 59178882
{4-[(2-Chloro-5-fluoro-pyrimidin-4-ylamino)-methyl]-cyclohexyl}-carbamic acid tert-butyl ester
CID 59845697
[1-(5-Fluoro-pyrimidin-2-yl)-piperidin-4-yl]-carbamic acid tert-butyl ester
CID 60137802
cis-[4-(4-Dimethylamino-5-trifluoromethyl-pyrimidin-2-ylamino)-cyclohexyl]-carbamic acid tert-butyl ester
CID 69787557

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[[(2-chloro-5-fluoropyrimidin-4-yl)amino]methyl]cyclohexyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-[[(2-chloro-5-fluoropyrimidin-4-yl)amino]methyl]cyclohexyl]methyl]carbamate (CID 57722687) is tert-butyl N-[[4-[[(2-chloro-5-fluoropyrimidin-4-yl)amino]methyl]cyclohexyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-[[(2-chloro-5-fluoropyrimidin-4-yl)amino]methyl]cyclohexyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-[[(2-chloro-5-fluoropyrimidin-4-yl)amino]methyl]cyclohexyl]methyl]carbamate is CC(C)(C)OC(=O)NCC1CCC(CC1)CNC2=NC(=NC=C2F)Cl.
What is the InChIKey of tert-butyl N-[[4-[[(2-chloro-5-fluoropyrimidin-4-yl)amino]methyl]cyclohexyl]methyl]carbamate?
The InChIKey is GEPONYTUDJGMKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26ClFN4O2/c1-17(2,3)25-16(24)22-9-12-6-4-11(5-7-12)8-20-14-13(19)10-21-15(18)23-14/h10-12H,4-9H2,1-3H3,(H,22,24)(H,20,21,23).
What are the key properties of tert-butyl N-[[4-[[(2-chloro-5-fluoropyrimidin-4-yl)amino]methyl]cyclohexyl]methyl]carbamate?
tert-butyl N-[[4-[[(2-chloro-5-fluoropyrimidin-4-yl)amino]methyl]cyclohexyl]methyl]carbamate has a molecular weight of 372.90 g/mol, XLogP of 4.00, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[[(2-chloro-5-fluoropyrimidin-4-yl)amino]methyl]cyclohexyl]methyl]carbamate is sourced from PubChem (CID 57722687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).