(7-methoxy-2-oxochromen-4-yl)methyl 3-aminopyrazine-2-carboxylate

C16H13N3O5 — CID 7469232

IUPAC(7-methoxy-2-oxochromen-4-yl)methyl 3-aminopyrazine-2-carboxylate
SMILESCOc1ccc2c(COC(=O)c3nccnc3N)cc(=O)oc2c1
InChIInChI=1S/C16H13N3O5/c1-22-10-2-3-11-9(6-13(20)24-12(11)7-10)8-23-16(21)14-15(17)19-5-4-18-14/h2-7H,8H2,1H3,(H2,17,19)
InChIKeyUMEXLPMHDPOSNJ-UHFFFAOYSA-N
MW327.30 g/mol
LogP1.53
Rot. Bonds4

About (7-methoxy-2-oxochromen-4-yl)methyl 3-aminopyrazine-2-carboxylate

(7-methoxy-2-oxochromen-4-yl)methyl 3-aminopyrazine-2-carboxylate (PubChem CID 7469232) has the molecular formula C16H13N3O5 and a molecular weight of 327.30 g/mol. Its IUPAC name is (7-methoxy-2-oxochromen-4-yl)methyl 3-aminopyrazine-2-carboxylate.

Molecular Properties

Compound Name(7-methoxy-2-oxochromen-4-yl)methyl 3-aminopyrazine-2-carboxylate
PubChem CID7469232
Molecular FormulaC16H13N3O5
Molecular Weight327.30 g/mol
Exact Mass327.09
IUPAC Name(7-methoxy-2-oxochromen-4-yl)methyl 3-aminopyrazine-2-carboxylate
SMILESCOc1ccc2c(COC(=O)c3nccnc3N)cc(=O)oc2c1
InChIInChI=1S/C16H13N3O5/c1-22-10-2-3-11-9(6-13(20)24-12(11)7-10)8-23-16(21)14-15(17)19-5-4-18-14/h2-7H,8H2,1H3,(H2,17,19)
InChIKeyUMEXLPMHDPOSNJ-UHFFFAOYSA-N
XLogP1.53
TPSA117.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.30
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(7-methoxy-2-oxochromen-4-yl)methyl 3,4,5-trimethoxybenzoate
CID 3971708
(7-methoxy-2-oxochromen-4-yl)methyl quinoxaline-6-carboxylate
CID 7676822
(7-methoxy-2-oxochromen-4-yl)methyl 2-methylpropanoate
CID 7782409
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 3-aminopyrazine-2-carboxylate
CID 7469234
(7-methoxy-2-oxochromen-4-yl)methyl 2-methylsulfanylpyridine-3-carboxylate
CID 5197110
(7-methoxy-2-oxochromen-4-yl)methyl 4-ethoxy-3-methoxybenzoate
CID 7811334
(7-methoxy-2-oxochromen-4-yl)methyl 2-ethoxypyridine-3-carboxylate
CID 4027480
(7-methoxy-2-oxochromen-4-yl)methyl 2-iodobenzoate
CID 3876899
(7-methoxy-2-oxochromen-4-yl)methyl 2,4-dimethylbenzoate
CID 7796060
(7-methoxy-2-oxochromen-4-yl)methyl 4-hydroxybutanoate
CID 10565549
(7-methoxy-2-oxochromen-4-yl)methyl 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 4857472
(7-methoxy-2-oxochromen-4-yl)methyl 3-benzyl-4-oxophthalazine-1-carboxylate
CID 42973144

Frequently Asked Questions

What is the IUPAC name of (7-methoxy-2-oxochromen-4-yl)methyl 3-aminopyrazine-2-carboxylate?
The IUPAC name of (7-methoxy-2-oxochromen-4-yl)methyl 3-aminopyrazine-2-carboxylate (CID 7469232) is (7-methoxy-2-oxochromen-4-yl)methyl 3-aminopyrazine-2-carboxylate.
What is the SMILES notation for (7-methoxy-2-oxochromen-4-yl)methyl 3-aminopyrazine-2-carboxylate?
The canonical SMILES for (7-methoxy-2-oxochromen-4-yl)methyl 3-aminopyrazine-2-carboxylate is COc1ccc2c(COC(=O)c3nccnc3N)cc(=O)oc2c1.
What is the InChIKey of (7-methoxy-2-oxochromen-4-yl)methyl 3-aminopyrazine-2-carboxylate?
The InChIKey is UMEXLPMHDPOSNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O5/c1-22-10-2-3-11-9(6-13(20)24-12(11)7-10)8-23-16(21)14-15(17)19-5-4-18-14/h2-7H,8H2,1H3,(H2,17,19).
What are the key properties of (7-methoxy-2-oxochromen-4-yl)methyl 3-aminopyrazine-2-carboxylate?
(7-methoxy-2-oxochromen-4-yl)methyl 3-aminopyrazine-2-carboxylate has a molecular weight of 327.30 g/mol, XLogP of 1.53, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methoxy-2-oxochromen-4-yl)methyl 3-aminopyrazine-2-carboxylate is sourced from PubChem (CID 7469232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).