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

C33H48Cl2N6O4 — CID 160725842

IUPACtert-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
SMILESC.C.COc1nc(Cl)ncc1C#C[C@@H]1CCC[C@H](N)C1.COc1nc(Cl)ncc1C#C[C@@H]1CCC[C@H](NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H24ClN3O3.C13H16ClN3O.2CH4/c1-18(2,3)25-17(23)21-14-7-5-6-12(10-14)8-9-13-11-20-16(19)22-15(13)24-4;1-18-12-10(8-16-13(14)17-12)6-5-9-3-2-4-11(15)7-9;;/h11-12,14H,5-7,10H2,1-4H3,(H,21,23);8-9,11H,2-4,7,15H2,1H3;2*1H4/t12-,14-;9-,11-;;/m00../s1
InChIKeyRTRUATDEPPFOSD-MKFSTXNISA-N
MW663.69 g/mol
LogP6.85
Rot. Bonds3

About 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

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 (PubChem CID 160725842) has the molecular formula C33H48Cl2N6O4 and a molecular weight of 663.69 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID160725842
Molecular FormulaC33H48Cl2N6O4
Molecular Weight663.69 g/mol
Exact Mass662.31
IUPAC Nametert-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
SMILESC.C.COc1nc(Cl)ncc1C#C[C@@H]1CCC[C@H](N)C1.COc1nc(Cl)ncc1C#C[C@@H]1CCC[C@H](NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H24ClN3O3.C13H16ClN3O.2CH4/c1-18(2,3)25-17(23)21-14-7-5-6-12(10-14)8-9-13-11-20-16(19)22-15(13)24-4;1-18-12-10(8-16-13(14)17-12)6-5-9-3-2-4-11(15)7-9;;/h11-12,14H,5-7,10H2,1-4H3,(H,21,23);8-9,11H,2-4,7,15H2,1H3;2*1H4/t12-,14-;9-,11-;;/m00../s1
InChIKeyRTRUATDEPPFOSD-MKFSTXNISA-N
XLogP6.85
TPSA134.37 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.69
LogP ≤ 56.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

tert-butyl N-[(1R)-3-aminocyclohexyl]carbamate
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tert-butyl N-[3-[(2-chloro-5-methylpyrimidin-4-yl)-methylamino]cyclohexyl]carbamate
CID 147998157
tert-butyl N-[(1R,3R)-3-(aminomethyl)cyclohexyl]carbamate
CID 71685847
tert-butyl N-(3-aminocyclopentyl)carbamate;hydrochloride
CID 45156792
tert-butyl N-[(1R,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate
CID 22884203
tert-butyl N-[(1S,3R)-3-(hydroxymethyl)cyclohexyl]carbamate
CID 83823767
tert-butyl N-[(3R,4R)-1-[2-chloro-5-[2-(oxan-4-yl)ethynyl]-4-pyridinyl]-4-hydroxypiperidin-3-yl]carbamate
CID 176977220
tert-butyl N-(4-aminocyclooctyl)carbamate
CID 147656644
tert-butyl N-[4-[(3-chloro-5-cyano-6-methoxy-2-pyridinyl)amino]cyclohexyl]carbamate
CID 86655104
tert-butyl N-[3-(iodomethyl)cyclohexyl]carbamate
CID 70036969
tert-butyl N-[(1S,5R)-9-amino-3-bicyclo[3.3.1]nonanyl]carbamate
CID 25324125

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.C.COc1nc(Cl)ncc1C#C[C@@H]1CCC[C@H](N)C1.COc1nc(Cl)ncc1C#C[C@@H]1CCC[C@H](NC(=O)OC(C)(C)C)C1.
What is the InChIKey of 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?
The InChIKey is RTRUATDEPPFOSD-MKFSTXNISA-N. The full InChI is InChI=1S/C18H24ClN3O3.C13H16ClN3O.2CH4/c1-18(2,3)25-17(23)21-14-7-5-6-12(10-14)8-9-13-11-20-16(19)22-15(13)24-4;1-18-12-10(8-16-13(14)17-12)6-5-9-3-2-4-11(15)7-9;;/h11-12,14H,5-7,10H2,1-4H3,(H,21,23);8-9,11H,2-4,7,15H2,1H3;2*1H4/t12-,14-;9-,11-;;/m00../s1.
What are the key properties of 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?
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 has a molecular weight of 663.69 g/mol, XLogP of 6.85, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 160725842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).