2-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrimidin-5-yl]methyl]prop-2-enoic acid

C18H25N3O6 — CID 22036112

IUPAC2-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrimidin-5-yl]methyl]prop-2-enoic acid
SMILESC=C(Cc1cnc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc1)C(=O)O
InChIInChI=1S/C18H25N3O6/c1-11(13(22)23)8-12-9-19-14(20-10-12)21(15(24)26-17(2,3)4)16(25)27-18(5,6)7/h9-10H,1,8H2,2-7H3,(H,22,23)
InChIKeyXZOPDFOVLLSMAA-UHFFFAOYSA-N
MW379.41 g/mol
LogP3.34
Rot. Bonds4

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

2-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrimidin-5-yl]methyl]prop-2-enoic acid (PubChem CID 22036112) has the molecular formula C18H25N3O6 and a molecular weight of 379.41 g/mol. Its IUPAC name is 2-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrimidin-5-yl]methyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrimidin-5-yl]methyl]prop-2-enoic acid
PubChem CID22036112
Molecular FormulaC18H25N3O6
Molecular Weight379.41 g/mol
Exact Mass379.17
IUPAC Name2-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrimidin-5-yl]methyl]prop-2-enoic acid
SMILESC=C(Cc1cnc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc1)C(=O)O
InChIInChI=1S/C18H25N3O6/c1-11(13(22)23)8-12-9-19-14(20-10-12)21(15(24)26-17(2,3)4)16(25)27-18(5,6)7/h9-10H,1,8H2,2-7H3,(H,22,23)
InChIKeyXZOPDFOVLLSMAA-UHFFFAOYSA-N
XLogP3.34
TPSA118.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.41
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrimidin-5-yl]methyl]prop-2-enoic acid?
The IUPAC name of 2-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrimidin-5-yl]methyl]prop-2-enoic acid (CID 22036112) is 2-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrimidin-5-yl]methyl]prop-2-enoic acid.
What is the SMILES notation for 2-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrimidin-5-yl]methyl]prop-2-enoic acid?
The canonical SMILES for 2-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrimidin-5-yl]methyl]prop-2-enoic acid is C=C(Cc1cnc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc1)C(=O)O.
What is the InChIKey of 2-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrimidin-5-yl]methyl]prop-2-enoic acid?
The InChIKey is XZOPDFOVLLSMAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O6/c1-11(13(22)23)8-12-9-19-14(20-10-12)21(15(24)26-17(2,3)4)16(25)27-18(5,6)7/h9-10H,1,8H2,2-7H3,(H,22,23).
What are the key properties of 2-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrimidin-5-yl]methyl]prop-2-enoic acid?
2-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrimidin-5-yl]methyl]prop-2-enoic acid has a molecular weight of 379.41 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrimidin-5-yl]methyl]prop-2-enoic acid is sourced from PubChem (CID 22036112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).