tert-butyl N-[2-[2-[[1-(cyclopropanecarbonyl)piperidin-4-yl]-methylamino]-2-oxoethoxy]-4,6-dimethylpyrimidin-5-yl]carbamate

C23H35N5O5 — CID 59336198

IUPACtert-butyl N-[2-[2-[[1-(cyclopropanecarbonyl)piperidin-4-yl]-methylamino]-2-oxoethoxy]-4,6-dimethylpyrimidin-5-yl]carbamate
SMILESCc1nc(OCC(=O)N(C)C2CCN(C(=O)C3CC3)CC2)nc(C)c1NC(=O)OC(C)(C)C
InChIInChI=1S/C23H35N5O5/c1-14-19(26-22(31)33-23(3,4)5)15(2)25-21(24-14)32-13-18(29)27(6)17-9-11-28(12-10-17)20(30)16-7-8-16/h16-17H,7-13H2,1-6H3,(H,26,31)
InChIKeyVAJQRQLJILYTMB-UHFFFAOYSA-N
MW461.56 g/mol
LogP2.68
Rot. Bonds6

About tert-butyl N-[2-[2-[[1-(cyclopropanecarbonyl)piperidin-4-yl]-methylamino]-2-oxoethoxy]-4,6-dimethylpyrimidin-5-yl]carbamate

tert-butyl N-[2-[2-[[1-(cyclopropanecarbonyl)piperidin-4-yl]-methylamino]-2-oxoethoxy]-4,6-dimethylpyrimidin-5-yl]carbamate (PubChem CID 59336198) has the molecular formula C23H35N5O5 and a molecular weight of 461.56 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[[1-(cyclopropanecarbonyl)piperidin-4-yl]-methylamino]-2-oxoethoxy]-4,6-dimethylpyrimidin-5-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[2-[[1-(cyclopropanecarbonyl)piperidin-4-yl]-methylamino]-2-oxoethoxy]-4,6-dimethylpyrimidin-5-yl]carbamate
PubChem CID59336198
Molecular FormulaC23H35N5O5
Molecular Weight461.56 g/mol
Exact Mass461.26
IUPAC Nametert-butyl N-[2-[2-[[1-(cyclopropanecarbonyl)piperidin-4-yl]-methylamino]-2-oxoethoxy]-4,6-dimethylpyrimidin-5-yl]carbamate
SMILESCc1nc(OCC(=O)N(C)C2CCN(C(=O)C3CC3)CC2)nc(C)c1NC(=O)OC(C)(C)C
InChIInChI=1S/C23H35N5O5/c1-14-19(26-22(31)33-23(3,4)5)15(2)25-21(24-14)32-13-18(29)27(6)17-9-11-28(12-10-17)20(30)16-7-8-16/h16-17H,7-13H2,1-6H3,(H,26,31)
InChIKeyVAJQRQLJILYTMB-UHFFFAOYSA-N
XLogP2.68
TPSA113.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.56
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-[[1-(cyclopropanecarbonyl)piperidin-4-yl]-methylamino]-2-oxoethoxy]-4,6-dimethylpyrimidin-5-yl]carbamate?
The IUPAC name of tert-butyl N-[2-[2-[[1-(cyclopropanecarbonyl)piperidin-4-yl]-methylamino]-2-oxoethoxy]-4,6-dimethylpyrimidin-5-yl]carbamate (CID 59336198) is tert-butyl N-[2-[2-[[1-(cyclopropanecarbonyl)piperidin-4-yl]-methylamino]-2-oxoethoxy]-4,6-dimethylpyrimidin-5-yl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[2-[[1-(cyclopropanecarbonyl)piperidin-4-yl]-methylamino]-2-oxoethoxy]-4,6-dimethylpyrimidin-5-yl]carbamate?
The canonical SMILES for tert-butyl N-[2-[2-[[1-(cyclopropanecarbonyl)piperidin-4-yl]-methylamino]-2-oxoethoxy]-4,6-dimethylpyrimidin-5-yl]carbamate is Cc1nc(OCC(=O)N(C)C2CCN(C(=O)C3CC3)CC2)nc(C)c1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[2-[[1-(cyclopropanecarbonyl)piperidin-4-yl]-methylamino]-2-oxoethoxy]-4,6-dimethylpyrimidin-5-yl]carbamate?
The InChIKey is VAJQRQLJILYTMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N5O5/c1-14-19(26-22(31)33-23(3,4)5)15(2)25-21(24-14)32-13-18(29)27(6)17-9-11-28(12-10-17)20(30)16-7-8-16/h16-17H,7-13H2,1-6H3,(H,26,31).
What are the key properties of tert-butyl N-[2-[2-[[1-(cyclopropanecarbonyl)piperidin-4-yl]-methylamino]-2-oxoethoxy]-4,6-dimethylpyrimidin-5-yl]carbamate?
tert-butyl N-[2-[2-[[1-(cyclopropanecarbonyl)piperidin-4-yl]-methylamino]-2-oxoethoxy]-4,6-dimethylpyrimidin-5-yl]carbamate has a molecular weight of 461.56 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2-[[1-(cyclopropanecarbonyl)piperidin-4-yl]-methylamino]-2-oxoethoxy]-4,6-dimethylpyrimidin-5-yl]carbamate is sourced from PubChem (CID 59336198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).