diethyl 2-[[4-[(3E)-hexa-1,3,5-trien-3-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-2-yl]methyl]propanedioate

C23H31N3O6 — CID 144934309

IUPACdiethyl 2-[[4-[(3E)-hexa-1,3,5-trien-3-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-2-yl]methyl]propanedioate
SMILESC=C/C=C(\C=C)c1nc(CC(C(=O)OCC)C(=O)OCC)ncc1NC(=O)OC(C)(C)C
InChIInChI=1S/C23H31N3O6/c1-8-12-15(9-2)19-17(25-22(29)32-23(5,6)7)14-24-18(26-19)13-16(20(27)30-10-3)21(28)31-11-4/h8-9,12,14,16H,1-2,10-11,13H2,3-7H3,(H,25,29)/b15-12+
InChIKeyAZMKWSFSLFKGDE-NTCAYCPXSA-N
MW445.52 g/mol
LogP3.86
Rot. Bonds10

About diethyl 2-[[4-[(3E)-hexa-1,3,5-trien-3-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-2-yl]methyl]propanedioate

diethyl 2-[[4-[(3E)-hexa-1,3,5-trien-3-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-2-yl]methyl]propanedioate (PubChem CID 144934309) has the molecular formula C23H31N3O6 and a molecular weight of 445.52 g/mol. Its IUPAC name is diethyl 2-[[4-[(3E)-hexa-1,3,5-trien-3-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-2-yl]methyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[[4-[(3E)-hexa-1,3,5-trien-3-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-2-yl]methyl]propanedioate
PubChem CID144934309
Molecular FormulaC23H31N3O6
Molecular Weight445.52 g/mol
Exact Mass445.22
IUPAC Namediethyl 2-[[4-[(3E)-hexa-1,3,5-trien-3-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-2-yl]methyl]propanedioate
SMILESC=C/C=C(\C=C)c1nc(CC(C(=O)OCC)C(=O)OCC)ncc1NC(=O)OC(C)(C)C
InChIInChI=1S/C23H31N3O6/c1-8-12-15(9-2)19-17(25-22(29)32-23(5,6)7)14-24-18(26-19)13-16(20(27)30-10-3)21(28)31-11-4/h8-9,12,14,16H,1-2,10-11,13H2,3-7H3,(H,25,29)/b15-12+
InChIKeyAZMKWSFSLFKGDE-NTCAYCPXSA-N
XLogP3.86
TPSA116.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze diethyl 2-[[4-[(3E)-hexa-1,3,5-trien-3-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-2-yl]methyl]propanedioate with MolForge

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Related Compounds

ethyl 5-ethenyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carboxylate
CID 166869398
3-ethoxy-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]methyl]-3-oxopropanoic acid
CID 86760124
ethyl 6-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-3-carboxylate
CID 58563500
tert-butyl N-(5-amino-4-methyl-3-pyridinyl)carbamate
CID 133060985
ethyl (E)-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]prop-2-enoate
CID 175668642
tert-butyl N-(5-fluoro-4,6-dimethyl-3-pyridinyl)carbamate;ethane
CID 156715468
tert-butyl N-(2-ethoxy-4-methylphenyl)carbamate
CID 65142813
tert-butyl N-(5-bromo-4,6-dimethyl-3-pyridinyl)carbamate;ethane
CID 142447480
diethyl 2-[[5-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carbonyl]amino]propanedioate
CID 69267799
tert-butyl N-(6-amino-2-methyl-3-pyridinyl)carbamate
CID 82342800
tert-butyl N-(5-ethoxy-2-methylphenyl)carbamate
CID 69096726
tert-butyl N-[6-bromo-4-(hydroxymethyl)-3-pyridinyl]carbamate
CID 133056033

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[4-[(3E)-hexa-1,3,5-trien-3-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-2-yl]methyl]propanedioate?
The IUPAC name of diethyl 2-[[4-[(3E)-hexa-1,3,5-trien-3-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-2-yl]methyl]propanedioate (CID 144934309) is diethyl 2-[[4-[(3E)-hexa-1,3,5-trien-3-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-2-yl]methyl]propanedioate.
What is the SMILES notation for diethyl 2-[[4-[(3E)-hexa-1,3,5-trien-3-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-2-yl]methyl]propanedioate?
The canonical SMILES for diethyl 2-[[4-[(3E)-hexa-1,3,5-trien-3-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-2-yl]methyl]propanedioate is C=C/C=C(\C=C)c1nc(CC(C(=O)OCC)C(=O)OCC)ncc1NC(=O)OC(C)(C)C.
What is the InChIKey of diethyl 2-[[4-[(3E)-hexa-1,3,5-trien-3-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-2-yl]methyl]propanedioate?
The InChIKey is AZMKWSFSLFKGDE-NTCAYCPXSA-N. The full InChI is InChI=1S/C23H31N3O6/c1-8-12-15(9-2)19-17(25-22(29)32-23(5,6)7)14-24-18(26-19)13-16(20(27)30-10-3)21(28)31-11-4/h8-9,12,14,16H,1-2,10-11,13H2,3-7H3,(H,25,29)/b15-12+.
What are the key properties of diethyl 2-[[4-[(3E)-hexa-1,3,5-trien-3-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-2-yl]methyl]propanedioate?
diethyl 2-[[4-[(3E)-hexa-1,3,5-trien-3-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-2-yl]methyl]propanedioate has a molecular weight of 445.52 g/mol, XLogP of 3.86, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[4-[(3E)-hexa-1,3,5-trien-3-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-2-yl]methyl]propanedioate is sourced from PubChem (CID 144934309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).