tert-butyl N-[4-[2-[4-[5,6-dichloro-2-(methylamino)pyrimidin-4-yl]piperazin-1-yl]ethyl]cyclohexyl]carbamate

C22H36Cl2N6O2 — CID 57454169

IUPACtert-butyl N-[4-[2-[4-[5,6-dichloro-2-(methylamino)pyrimidin-4-yl]piperazin-1-yl]ethyl]cyclohexyl]carbamate
SMILESCNc1nc(Cl)c(Cl)c(N2CCN(CCC3CCC(NC(=O)OC(C)(C)C)CC3)CC2)n1
InChIInChI=1S/C22H36Cl2N6O2/c1-22(2,3)32-21(31)26-16-7-5-15(6-8-16)9-10-29-11-13-30(14-12-29)19-17(23)18(24)27-20(25-4)28-19/h15-16H,5-14H2,1-4H3,(H,26,31)(H,25,27,28)
InChIKeyFTIOVHASCBSOEF-UHFFFAOYSA-N
MW487.48 g/mol
LogP4.42
Rot. Bonds6

About tert-butyl N-[4-[2-[4-[5,6-dichloro-2-(methylamino)pyrimidin-4-yl]piperazin-1-yl]ethyl]cyclohexyl]carbamate

tert-butyl N-[4-[2-[4-[5,6-dichloro-2-(methylamino)pyrimidin-4-yl]piperazin-1-yl]ethyl]cyclohexyl]carbamate (PubChem CID 57454169) has the molecular formula C22H36Cl2N6O2 and a molecular weight of 487.48 g/mol. Its IUPAC name is tert-butyl N-[4-[2-[4-[5,6-dichloro-2-(methylamino)pyrimidin-4-yl]piperazin-1-yl]ethyl]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[2-[4-[5,6-dichloro-2-(methylamino)pyrimidin-4-yl]piperazin-1-yl]ethyl]cyclohexyl]carbamate
PubChem CID57454169
Molecular FormulaC22H36Cl2N6O2
Molecular Weight487.48 g/mol
Exact Mass486.23
IUPAC Nametert-butyl N-[4-[2-[4-[5,6-dichloro-2-(methylamino)pyrimidin-4-yl]piperazin-1-yl]ethyl]cyclohexyl]carbamate
SMILESCNc1nc(Cl)c(Cl)c(N2CCN(CCC3CCC(NC(=O)OC(C)(C)C)CC3)CC2)n1
InChIInChI=1S/C22H36Cl2N6O2/c1-22(2,3)32-21(31)26-16-7-5-15(6-8-16)9-10-29-11-13-30(14-12-29)19-17(23)18(24)27-20(25-4)28-19/h15-16H,5-14H2,1-4H3,(H,26,31)(H,25,27,28)
InChIKeyFTIOVHASCBSOEF-UHFFFAOYSA-N
XLogP4.42
TPSA82.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.48
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[4-[2-[4-[5,6-dichloro-2-(methylamino)pyrimidin-4-yl]piperazin-1-yl]ethyl]cyclohexyl]carbamate with MolForge

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Related Compounds

3-[4-[2-[4-[5,6-dichloro-2-(ethylamino)pyrimidin-4-yl]piperazin-1-yl]ethyl]cyclohexyl]-1,1-dimethylurea
CID 25052178
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CID 67125790
tert-butyl N-[4-[[4-(2,3-dichlorophenyl)piperazin-1-yl]methyl]cyclohexyl]carbamate
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CID 66627799
tert-butyl N-[4-[2-[4-(2,4-dichlorobenzoyl)piperidin-1-yl]ethyl]cyclohexyl]carbamate
CID 66628199
tert-butyl N-[4-[2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]ethyl]cyclohexyl]carbamate
CID 68902335
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tert-butyl N-[4-[2-[4-[4-(2,6-dioxopiperidin-3-yl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]carbamate
CID 170737838
4-[2-[4-[5,6-dichloro-2-(methylaminomethyl)pyrimidin-4-yl]piperazin-1-yl]ethyl]cyclohexan-1-amine;trihydrochloride
CID 173128020
tert-butyl N-[4-[2-[1-(3,3,3-trifluoropropyl)-4,5,7,8-tetrahydropyrazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]carbamate
CID 138671859
tert-butyl N-[1-(cyclopropylmethyl)piperidin-4-yl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[2-[4-[5,6-dichloro-2-(methylamino)pyrimidin-4-yl]piperazin-1-yl]ethyl]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[4-[2-[4-[5,6-dichloro-2-(methylamino)pyrimidin-4-yl]piperazin-1-yl]ethyl]cyclohexyl]carbamate (CID 57454169) is tert-butyl N-[4-[2-[4-[5,6-dichloro-2-(methylamino)pyrimidin-4-yl]piperazin-1-yl]ethyl]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[2-[4-[5,6-dichloro-2-(methylamino)pyrimidin-4-yl]piperazin-1-yl]ethyl]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[2-[4-[5,6-dichloro-2-(methylamino)pyrimidin-4-yl]piperazin-1-yl]ethyl]cyclohexyl]carbamate is CNc1nc(Cl)c(Cl)c(N2CCN(CCC3CCC(NC(=O)OC(C)(C)C)CC3)CC2)n1.
What is the InChIKey of tert-butyl N-[4-[2-[4-[5,6-dichloro-2-(methylamino)pyrimidin-4-yl]piperazin-1-yl]ethyl]cyclohexyl]carbamate?
The InChIKey is FTIOVHASCBSOEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36Cl2N6O2/c1-22(2,3)32-21(31)26-16-7-5-15(6-8-16)9-10-29-11-13-30(14-12-29)19-17(23)18(24)27-20(25-4)28-19/h15-16H,5-14H2,1-4H3,(H,26,31)(H,25,27,28).
What are the key properties of tert-butyl N-[4-[2-[4-[5,6-dichloro-2-(methylamino)pyrimidin-4-yl]piperazin-1-yl]ethyl]cyclohexyl]carbamate?
tert-butyl N-[4-[2-[4-[5,6-dichloro-2-(methylamino)pyrimidin-4-yl]piperazin-1-yl]ethyl]cyclohexyl]carbamate has a molecular weight of 487.48 g/mol, XLogP of 4.42, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[2-[4-[5,6-dichloro-2-(methylamino)pyrimidin-4-yl]piperazin-1-yl]ethyl]cyclohexyl]carbamate is sourced from PubChem (CID 57454169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).