ethyl 2-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrimidin-5-yl]methyl]prop-2-enoate

C20H29N3O6 — CID 54446966

IUPACethyl 2-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrimidin-5-yl]methyl]prop-2-enoate
SMILESC=C(Cc1cnc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc1)C(=O)OCC
InChIInChI=1S/C20H29N3O6/c1-9-27-15(24)13(2)10-14-11-21-16(22-12-14)23(17(25)28-19(3,4)5)18(26)29-20(6,7)8/h11-12H,2,9-10H2,1,3-8H3
InChIKeyWSEZIGQMYVSVDU-UHFFFAOYSA-N
MW407.47 g/mol
LogP3.82
Rot. Bonds5

About ethyl 2-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrimidin-5-yl]methyl]prop-2-enoate

ethyl 2-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrimidin-5-yl]methyl]prop-2-enoate (PubChem CID 54446966) has the molecular formula C20H29N3O6 and a molecular weight of 407.47 g/mol. Its IUPAC name is ethyl 2-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrimidin-5-yl]methyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrimidin-5-yl]methyl]prop-2-enoate
PubChem CID54446966
Molecular FormulaC20H29N3O6
Molecular Weight407.47 g/mol
Exact Mass407.21
IUPAC Nameethyl 2-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrimidin-5-yl]methyl]prop-2-enoate
SMILESC=C(Cc1cnc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc1)C(=O)OCC
InChIInChI=1S/C20H29N3O6/c1-9-27-15(24)13(2)10-14-11-21-16(22-12-14)23(17(25)28-19(3,4)5)18(26)29-20(6,7)8/h11-12H,2,9-10H2,1,3-8H3
InChIKeyWSEZIGQMYVSVDU-UHFFFAOYSA-N
XLogP3.82
TPSA107.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrimidin-5-yl]methyl]prop-2-enoate?
The IUPAC name of ethyl 2-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrimidin-5-yl]methyl]prop-2-enoate (CID 54446966) is ethyl 2-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrimidin-5-yl]methyl]prop-2-enoate.
What is the SMILES notation for ethyl 2-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrimidin-5-yl]methyl]prop-2-enoate?
The canonical SMILES for ethyl 2-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrimidin-5-yl]methyl]prop-2-enoate is C=C(Cc1cnc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc1)C(=O)OCC.
What is the InChIKey of ethyl 2-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrimidin-5-yl]methyl]prop-2-enoate?
The InChIKey is WSEZIGQMYVSVDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O6/c1-9-27-15(24)13(2)10-14-11-21-16(22-12-14)23(17(25)28-19(3,4)5)18(26)29-20(6,7)8/h11-12H,2,9-10H2,1,3-8H3.
What are the key properties of ethyl 2-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrimidin-5-yl]methyl]prop-2-enoate?
ethyl 2-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrimidin-5-yl]methyl]prop-2-enoate has a molecular weight of 407.47 g/mol, XLogP of 3.82, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrimidin-5-yl]methyl]prop-2-enoate is sourced from PubChem (CID 54446966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).