tert-butyl N-[3-[(2-chloro-5-methylpyrimidin-4-yl)-methylamino]cyclohexyl]carbamate

C17H27ClN4O2 — CID 147998157

IUPACtert-butyl N-[3-[(2-chloro-5-methylpyrimidin-4-yl)-methylamino]cyclohexyl]carbamate
SMILESCc1cnc(Cl)nc1N(C)C1CCCC(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C17H27ClN4O2/c1-11-10-19-15(18)21-14(11)22(5)13-8-6-7-12(9-13)20-16(23)24-17(2,3)4/h10,12-13H,6-9H2,1-5H3,(H,20,23)
InChIKeyIWKDYPFHAXYFOB-UHFFFAOYSA-N
MW354.88 g/mol
LogP3.71
Rot. Bonds3

About tert-butyl N-[3-[(2-chloro-5-methylpyrimidin-4-yl)-methylamino]cyclohexyl]carbamate

tert-butyl N-[3-[(2-chloro-5-methylpyrimidin-4-yl)-methylamino]cyclohexyl]carbamate (PubChem CID 147998157) has the molecular formula C17H27ClN4O2 and a molecular weight of 354.88 g/mol. Its IUPAC name is tert-butyl N-[3-[(2-chloro-5-methylpyrimidin-4-yl)-methylamino]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[(2-chloro-5-methylpyrimidin-4-yl)-methylamino]cyclohexyl]carbamate
PubChem CID147998157
Molecular FormulaC17H27ClN4O2
Molecular Weight354.88 g/mol
Exact Mass354.18
IUPAC Nametert-butyl N-[3-[(2-chloro-5-methylpyrimidin-4-yl)-methylamino]cyclohexyl]carbamate
SMILESCc1cnc(Cl)nc1N(C)C1CCCC(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C17H27ClN4O2/c1-11-10-19-15(18)21-14(11)22(5)13-8-6-7-12(9-13)20-16(23)24-17(2,3)4/h10,12-13H,6-9H2,1-5H3,(H,20,23)
InChIKeyIWKDYPFHAXYFOB-UHFFFAOYSA-N
XLogP3.71
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.88
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[(1R,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate
CID 22884203
tert-butyl N-[(1S,3R)-3-[(6-cyclopropylthieno[2,3-d]pyrimidin-4-yl)-methylamino]cyclopentyl]carbamate
CID 151169914
tert-butyl N-[3-(3-chloro-4-methylanilino)cyclohexyl]carbamate
CID 103719979
tert-butyl N-[(1R,3S)-3-(4-chlorophenyl)cyclohexyl]carbamate
CID 139378065
6-chloro-4-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]pyridine-3-carboxylic acid
CID 166590618
tert-butyl N-[(1S,3R)-3-(pyrimidin-2-ylamino)cyclohexyl]carbamate
CID 99620412
tert-butyl N-[(1S,3S)-3-[(1,5-dimethylpyrazol-4-yl)methylamino]cyclohexyl]carbamate
CID 99630915
tert-butyl N-[3-[(5-methyl-1H-pyrazol-4-yl)methylamino]cyclohexyl]carbamate
CID 103720141
tert-butyl N-[(1S,3R)-3-[2-(2-chloro-4-methoxypyrimidin-5-yl)ethynyl]cyclohexyl]carbamate;cis-(1S,3R)-3-[2-(2-chloro-4-methoxypyrimidin-5-yl)ethynyl]cyclohexan-1-amine;methane
CID 160725842
tert-butyl N-[(1R)-3-aminocyclohexyl]carbamate
CID 148734897
tert-butyl N-[3-(cyclobutylamino)cyclopentyl]carbamate
CID 79461260
tert-butyl N-[(1S,3R)-3-[[2-ethyl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-methylamino]cyclopentyl]carbamate
CID 157333172

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[(2-chloro-5-methylpyrimidin-4-yl)-methylamino]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[3-[(2-chloro-5-methylpyrimidin-4-yl)-methylamino]cyclohexyl]carbamate (CID 147998157) is tert-butyl N-[3-[(2-chloro-5-methylpyrimidin-4-yl)-methylamino]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[(2-chloro-5-methylpyrimidin-4-yl)-methylamino]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[(2-chloro-5-methylpyrimidin-4-yl)-methylamino]cyclohexyl]carbamate is Cc1cnc(Cl)nc1N(C)C1CCCC(NC(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl N-[3-[(2-chloro-5-methylpyrimidin-4-yl)-methylamino]cyclohexyl]carbamate?
The InChIKey is IWKDYPFHAXYFOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27ClN4O2/c1-11-10-19-15(18)21-14(11)22(5)13-8-6-7-12(9-13)20-16(23)24-17(2,3)4/h10,12-13H,6-9H2,1-5H3,(H,20,23).
What are the key properties of tert-butyl N-[3-[(2-chloro-5-methylpyrimidin-4-yl)-methylamino]cyclohexyl]carbamate?
tert-butyl N-[3-[(2-chloro-5-methylpyrimidin-4-yl)-methylamino]cyclohexyl]carbamate has a molecular weight of 354.88 g/mol, XLogP of 3.71, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[(2-chloro-5-methylpyrimidin-4-yl)-methylamino]cyclohexyl]carbamate is sourced from PubChem (CID 147998157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).