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

C16H24ClFN4O2 — CID 59845697

IUPACtert-butyl N-[4-[[(2-chloro-5-fluoropyrimidin-4-yl)amino]methyl]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(CNc2nc(Cl)ncc2F)CC1
InChIInChI=1S/C16H24ClFN4O2/c1-16(2,3)24-15(23)21-11-6-4-10(5-7-11)8-19-13-12(18)9-20-14(17)22-13/h9-11H,4-8H2,1-3H3,(H,21,23)(H,19,20,22)
InChIKeySNSGSLXXBCFADG-UHFFFAOYSA-N
MW358.85 g/mol
LogP3.76
Rot. Bonds4

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

tert-butyl N-[4-[[(2-chloro-5-fluoropyrimidin-4-yl)amino]methyl]cyclohexyl]carbamate (PubChem CID 59845697) has the molecular formula C16H24ClFN4O2 and a molecular weight of 358.85 g/mol. Its IUPAC name is tert-butyl N-[4-[[(2-chloro-5-fluoropyrimidin-4-yl)amino]methyl]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[(2-chloro-5-fluoropyrimidin-4-yl)amino]methyl]cyclohexyl]carbamate
PubChem CID59845697
Molecular FormulaC16H24ClFN4O2
Molecular Weight358.85 g/mol
Exact Mass358.16
IUPAC Nametert-butyl N-[4-[[(2-chloro-5-fluoropyrimidin-4-yl)amino]methyl]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(CNc2nc(Cl)ncc2F)CC1
InChIInChI=1S/C16H24ClFN4O2/c1-16(2,3)24-15(23)21-11-6-4-10(5-7-11)8-19-13-12(18)9-20-14(17)22-13/h9-11H,4-8H2,1-3H3,(H,21,23)(H,19,20,22)
InChIKeySNSGSLXXBCFADG-UHFFFAOYSA-N
XLogP3.76
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.85
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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
Tert-butyl 1'-(2-chloro-5-fluoropyrimidin-4-yl)-4,4'-bipiperidine-1-carboxylate
CID 24959603
tert-butyl N-[[4-[[(2-chloro-5-fluoropyrimidin-4-yl)amino]methyl]cyclohexyl]methyl]carbamate
CID 57722687
{(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
[1-(5-Fluoro-pyrimidin-2-yl)-piperidin-4-yl]-carbamic acid tert-butyl ester
CID 60137802
Tert-butyl 7-[[(5-fluoropyrimidin-2-yl)amino]methyl]-6-azaspiro[2.5]octane-6-carboxylate
CID 67498621
tert-butyl (7S)-7-[[(5-fluoropyrimidin-2-yl)amino]methyl]-6-azaspiro[2.5]octane-6-carboxylate
CID 67498622
1,1-dimethylethyl (2S,5S)-5-methyl-2-({[5-(trifluoromethyl)-2-pyrimidinyl]amino}methyl)-1-piperidinecarboxylate
CID 67969011

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[(2-chloro-5-fluoropyrimidin-4-yl)amino]methyl]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[4-[[(2-chloro-5-fluoropyrimidin-4-yl)amino]methyl]cyclohexyl]carbamate (CID 59845697) is tert-butyl N-[4-[[(2-chloro-5-fluoropyrimidin-4-yl)amino]methyl]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[(2-chloro-5-fluoropyrimidin-4-yl)amino]methyl]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[(2-chloro-5-fluoropyrimidin-4-yl)amino]methyl]cyclohexyl]carbamate is CC(C)(C)OC(=O)NC1CCC(CNc2nc(Cl)ncc2F)CC1.
What is the InChIKey of tert-butyl N-[4-[[(2-chloro-5-fluoropyrimidin-4-yl)amino]methyl]cyclohexyl]carbamate?
The InChIKey is SNSGSLXXBCFADG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClFN4O2/c1-16(2,3)24-15(23)21-11-6-4-10(5-7-11)8-19-13-12(18)9-20-14(17)22-13/h9-11H,4-8H2,1-3H3,(H,21,23)(H,19,20,22).
What are the key properties of tert-butyl N-[4-[[(2-chloro-5-fluoropyrimidin-4-yl)amino]methyl]cyclohexyl]carbamate?
tert-butyl N-[4-[[(2-chloro-5-fluoropyrimidin-4-yl)amino]methyl]cyclohexyl]carbamate has a molecular weight of 358.85 g/mol, XLogP of 3.76, 4 rotatable bonds, 2 hydrogen bond donors, and 5 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]carbamate is sourced from PubChem (CID 59845697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).