tert-butyl 3-[2-[(2-methylpropan-2-yl)oxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrimidin-5-yl]prop-2-enoate

C20H31N3O5 — CID 173134919

IUPACtert-butyl 3-[2-[(2-methylpropan-2-yl)oxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrimidin-5-yl]prop-2-enoate
SMILESCC(C)(C)OC(=O)C=Cc1cnc(N(OC(C)(C)C)C(=O)OC(C)(C)C)nc1
InChIInChI=1S/C20H31N3O5/c1-18(2,3)26-15(24)11-10-14-12-21-16(22-13-14)23(28-20(7,8)9)17(25)27-19(4,5)6/h10-13H,1-9H3
InChIKeyDTRGUDXQKJJLSB-UHFFFAOYSA-N
MW393.48 g/mol
LogP4.30
Rot. Bonds4

About tert-butyl 3-[2-[(2-methylpropan-2-yl)oxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrimidin-5-yl]prop-2-enoate

tert-butyl 3-[2-[(2-methylpropan-2-yl)oxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrimidin-5-yl]prop-2-enoate (PubChem CID 173134919) has the molecular formula C20H31N3O5 and a molecular weight of 393.48 g/mol. Its IUPAC name is tert-butyl 3-[2-[(2-methylpropan-2-yl)oxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrimidin-5-yl]prop-2-enoate.

Molecular Properties

Compound Nametert-butyl 3-[2-[(2-methylpropan-2-yl)oxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrimidin-5-yl]prop-2-enoate
PubChem CID173134919
Molecular FormulaC20H31N3O5
Molecular Weight393.48 g/mol
Exact Mass393.23
IUPAC Nametert-butyl 3-[2-[(2-methylpropan-2-yl)oxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrimidin-5-yl]prop-2-enoate
SMILESCC(C)(C)OC(=O)C=Cc1cnc(N(OC(C)(C)C)C(=O)OC(C)(C)C)nc1
InChIInChI=1S/C20H31N3O5/c1-18(2,3)26-15(24)11-10-14-12-21-16(22-13-14)23(28-20(7,8)9)17(25)27-19(4,5)6/h10-13H,1-9H3
InChIKeyDTRGUDXQKJJLSB-UHFFFAOYSA-N
XLogP4.30
TPSA90.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.48
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl 3-[2-[(2-methylpropan-2-yl)oxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrimidin-5-yl]prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[(2-methylpropan-2-yl)oxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrimidin-5-yl]prop-2-enoate?
The IUPAC name of tert-butyl 3-[2-[(2-methylpropan-2-yl)oxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrimidin-5-yl]prop-2-enoate (CID 173134919) is tert-butyl 3-[2-[(2-methylpropan-2-yl)oxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrimidin-5-yl]prop-2-enoate.
What is the SMILES notation for tert-butyl 3-[2-[(2-methylpropan-2-yl)oxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrimidin-5-yl]prop-2-enoate?
The canonical SMILES for tert-butyl 3-[2-[(2-methylpropan-2-yl)oxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrimidin-5-yl]prop-2-enoate is CC(C)(C)OC(=O)C=Cc1cnc(N(OC(C)(C)C)C(=O)OC(C)(C)C)nc1.
What is the InChIKey of tert-butyl 3-[2-[(2-methylpropan-2-yl)oxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrimidin-5-yl]prop-2-enoate?
The InChIKey is DTRGUDXQKJJLSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O5/c1-18(2,3)26-15(24)11-10-14-12-21-16(22-13-14)23(28-20(7,8)9)17(25)27-19(4,5)6/h10-13H,1-9H3.
What are the key properties of tert-butyl 3-[2-[(2-methylpropan-2-yl)oxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrimidin-5-yl]prop-2-enoate?
tert-butyl 3-[2-[(2-methylpropan-2-yl)oxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrimidin-5-yl]prop-2-enoate has a molecular weight of 393.48 g/mol, XLogP of 4.30, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-[(2-methylpropan-2-yl)oxy-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrimidin-5-yl]prop-2-enoate is sourced from PubChem (CID 173134919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).