tert-butyl 4-[2-methoxy-6-methyl-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrimidin-4-yl]piperazine-1-carboxylate

C22H37N5O5 — CID 155344857

IUPACtert-butyl 4-[2-methoxy-6-methyl-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCOc1nc(C)c(CN(C)C(=O)OC(C)(C)C)c(N2CCN(C(=O)OC(C)(C)C)CC2)n1
InChIInChI=1S/C22H37N5O5/c1-15-16(14-25(8)19(28)31-21(2,3)4)17(24-18(23-15)30-9)26-10-12-27(13-11-26)20(29)32-22(5,6)7/h10-14H2,1-9H3
InChIKeyUELFFYDZGRNNQL-UHFFFAOYSA-N
MW451.57 g/mol
LogP3.22
Rot. Bonds4

About tert-butyl 4-[2-methoxy-6-methyl-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrimidin-4-yl]piperazine-1-carboxylate

tert-butyl 4-[2-methoxy-6-methyl-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 155344857) has the molecular formula C22H37N5O5 and a molecular weight of 451.57 g/mol. Its IUPAC name is tert-butyl 4-[2-methoxy-6-methyl-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrimidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-methoxy-6-methyl-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrimidin-4-yl]piperazine-1-carboxylate
PubChem CID155344857
Molecular FormulaC22H37N5O5
Molecular Weight451.57 g/mol
Exact Mass451.28
IUPAC Nametert-butyl 4-[2-methoxy-6-methyl-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrimidin-4-yl]piperazine-1-carboxylate
SMILESCOc1nc(C)c(CN(C)C(=O)OC(C)(C)C)c(N2CCN(C(=O)OC(C)(C)C)CC2)n1
InChIInChI=1S/C22H37N5O5/c1-15-16(14-25(8)19(28)31-21(2,3)4)17(24-18(23-15)30-9)26-10-12-27(13-11-26)20(29)32-22(5,6)7/h10-14H2,1-9H3
InChIKeyUELFFYDZGRNNQL-UHFFFAOYSA-N
XLogP3.22
TPSA97.33 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-methoxy-6-methyl-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrimidin-4-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-methoxy-6-methyl-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrimidin-4-yl]piperazine-1-carboxylate (CID 155344857) is tert-butyl 4-[2-methoxy-6-methyl-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrimidin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-methoxy-6-methyl-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrimidin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-methoxy-6-methyl-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrimidin-4-yl]piperazine-1-carboxylate is COc1nc(C)c(CN(C)C(=O)OC(C)(C)C)c(N2CCN(C(=O)OC(C)(C)C)CC2)n1.
What is the InChIKey of tert-butyl 4-[2-methoxy-6-methyl-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrimidin-4-yl]piperazine-1-carboxylate?
The InChIKey is UELFFYDZGRNNQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N5O5/c1-15-16(14-25(8)19(28)31-21(2,3)4)17(24-18(23-15)30-9)26-10-12-27(13-11-26)20(29)32-22(5,6)7/h10-14H2,1-9H3.
What are the key properties of tert-butyl 4-[2-methoxy-6-methyl-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrimidin-4-yl]piperazine-1-carboxylate?
tert-butyl 4-[2-methoxy-6-methyl-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 451.57 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-methoxy-6-methyl-5-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 155344857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).