(Z)-3-(4-aminopyrimidin-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoic acid

C12H16N4O4 — CID 146485225

IUPAC(Z)-3-(4-aminopyrimidin-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoic acid
SMILESCC(C)(C)OC(=O)N/C(=C\c1cncnc1N)C(=O)O
InChIInChI=1S/C12H16N4O4/c1-12(2,3)20-11(19)16-8(10(17)18)4-7-5-14-6-15-9(7)13/h4-6H,1-3H3,(H,16,19)(H,17,18)(H2,13,14,15)/b8-4-
InChIKeyLHJURRGMCLGNKB-YWEYNIOJSA-N
MW280.28 g/mol
LogP1.01
Rot. Bonds3

About (Z)-3-(4-aminopyrimidin-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoic acid

(Z)-3-(4-aminopyrimidin-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoic acid (PubChem CID 146485225) has the molecular formula C12H16N4O4 and a molecular weight of 280.28 g/mol. Its IUPAC name is (Z)-3-(4-aminopyrimidin-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-(4-aminopyrimidin-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoic acid
PubChem CID146485225
Molecular FormulaC12H16N4O4
Molecular Weight280.28 g/mol
Exact Mass280.12
IUPAC Name(Z)-3-(4-aminopyrimidin-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoic acid
SMILESCC(C)(C)OC(=O)N/C(=C\c1cncnc1N)C(=O)O
InChIInChI=1S/C12H16N4O4/c1-12(2,3)20-11(19)16-8(10(17)18)4-7-5-14-6-15-9(7)13/h4-6H,1-3H3,(H,16,19)(H,17,18)(H2,13,14,15)/b8-4-
InChIKeyLHJURRGMCLGNKB-YWEYNIOJSA-N
XLogP1.01
TPSA127.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 51.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 (Z)-3-(4-aminopyrimidin-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoic acid?
The IUPAC name of (Z)-3-(4-aminopyrimidin-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoic acid (CID 146485225) is (Z)-3-(4-aminopyrimidin-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoic acid.
What is the SMILES notation for (Z)-3-(4-aminopyrimidin-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoic acid?
The canonical SMILES for (Z)-3-(4-aminopyrimidin-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoic acid is CC(C)(C)OC(=O)N/C(=C\c1cncnc1N)C(=O)O.
What is the InChIKey of (Z)-3-(4-aminopyrimidin-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoic acid?
The InChIKey is LHJURRGMCLGNKB-YWEYNIOJSA-N. The full InChI is InChI=1S/C12H16N4O4/c1-12(2,3)20-11(19)16-8(10(17)18)4-7-5-14-6-15-9(7)13/h4-6H,1-3H3,(H,16,19)(H,17,18)(H2,13,14,15)/b8-4-.
What are the key properties of (Z)-3-(4-aminopyrimidin-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoic acid?
(Z)-3-(4-aminopyrimidin-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoic acid has a molecular weight of 280.28 g/mol, XLogP of 1.01, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(4-aminopyrimidin-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoic acid is sourced from PubChem (CID 146485225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).