ethyl 2-[4-[(2-amino-1,4,5,6-tetrahydropyrimidin-5-yl)oxy]phenyl]-2-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxy]acetate

C24H30N6O4 — CID 139812290

IUPACethyl 2-[4-[(2-amino-1,4,5,6-tetrahydropyrimidin-5-yl)oxy]phenyl]-2-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxy]acetate
SMILES[H]/N=C(\N)N1CCc2ccc(OC(C(=O)OCC)c3ccc(OC4CN=C(N)NC4)cc3)cc2C1
InChIInChI=1S/C24H30N6O4/c1-2-32-22(31)21(16-4-6-18(7-5-16)33-20-12-28-24(27)29-13-20)34-19-8-3-15-9-10-30(23(25)26)14-17(15)11-19/h3-8,11,20-21H,2,9-10,12-14H2,1H3,(H3,25,26)(H3,27,28,29)
InChIKeyLPYUBUIGHOURGU-UHFFFAOYSA-N
MW466.54 g/mol
LogP1.29
Rot. Bonds7

About ethyl 2-[4-[(2-amino-1,4,5,6-tetrahydropyrimidin-5-yl)oxy]phenyl]-2-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxy]acetate

ethyl 2-[4-[(2-amino-1,4,5,6-tetrahydropyrimidin-5-yl)oxy]phenyl]-2-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxy]acetate (PubChem CID 139812290) has the molecular formula C24H30N6O4 and a molecular weight of 466.54 g/mol. Its IUPAC name is ethyl 2-[4-[(2-amino-1,4,5,6-tetrahydropyrimidin-5-yl)oxy]phenyl]-2-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxy]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[(2-amino-1,4,5,6-tetrahydropyrimidin-5-yl)oxy]phenyl]-2-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxy]acetate
PubChem CID139812290
Molecular FormulaC24H30N6O4
Molecular Weight466.54 g/mol
Exact Mass466.23
IUPAC Nameethyl 2-[4-[(2-amino-1,4,5,6-tetrahydropyrimidin-5-yl)oxy]phenyl]-2-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxy]acetate
SMILES[H]/N=C(\N)N1CCc2ccc(OC(C(=O)OCC)c3ccc(OC4CN=C(N)NC4)cc3)cc2C1
InChIInChI=1S/C24H30N6O4/c1-2-32-22(31)21(16-4-6-18(7-5-16)33-20-12-28-24(27)29-13-20)34-19-8-3-15-9-10-30(23(25)26)14-17(15)11-19/h3-8,11,20-21H,2,9-10,12-14H2,1H3,(H3,25,26)(H3,27,28,29)
InChIKeyLPYUBUIGHOURGU-UHFFFAOYSA-N
XLogP1.29
TPSA148.28 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.54
LogP ≤ 51.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze ethyl 2-[4-[(2-amino-1,4,5,6-tetrahydropyrimidin-5-yl)oxy]phenyl]-2-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxy]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(2-amino-1,4,5,6-tetrahydropyrimidin-5-yl)oxy]phenyl]-2-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxy]acetate?
The IUPAC name of ethyl 2-[4-[(2-amino-1,4,5,6-tetrahydropyrimidin-5-yl)oxy]phenyl]-2-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxy]acetate (CID 139812290) is ethyl 2-[4-[(2-amino-1,4,5,6-tetrahydropyrimidin-5-yl)oxy]phenyl]-2-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxy]acetate.
What is the SMILES notation for ethyl 2-[4-[(2-amino-1,4,5,6-tetrahydropyrimidin-5-yl)oxy]phenyl]-2-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxy]acetate?
The canonical SMILES for ethyl 2-[4-[(2-amino-1,4,5,6-tetrahydropyrimidin-5-yl)oxy]phenyl]-2-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxy]acetate is [H]/N=C(\N)N1CCc2ccc(OC(C(=O)OCC)c3ccc(OC4CN=C(N)NC4)cc3)cc2C1.
What is the InChIKey of ethyl 2-[4-[(2-amino-1,4,5,6-tetrahydropyrimidin-5-yl)oxy]phenyl]-2-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxy]acetate?
The InChIKey is LPYUBUIGHOURGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6O4/c1-2-32-22(31)21(16-4-6-18(7-5-16)33-20-12-28-24(27)29-13-20)34-19-8-3-15-9-10-30(23(25)26)14-17(15)11-19/h3-8,11,20-21H,2,9-10,12-14H2,1H3,(H3,25,26)(H3,27,28,29).
What are the key properties of ethyl 2-[4-[(2-amino-1,4,5,6-tetrahydropyrimidin-5-yl)oxy]phenyl]-2-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxy]acetate?
ethyl 2-[4-[(2-amino-1,4,5,6-tetrahydropyrimidin-5-yl)oxy]phenyl]-2-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxy]acetate has a molecular weight of 466.54 g/mol, XLogP of 1.29, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[(2-amino-1,4,5,6-tetrahydropyrimidin-5-yl)oxy]phenyl]-2-[(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxy]acetate is sourced from PubChem (CID 139812290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).