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

C16H12ClN3O4 — CID 7469234

IUPAC(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 3-aminopyrazine-2-carboxylate
SMILESCc1cc2oc(=O)cc(COC(=O)c3nccnc3N)c2cc1Cl
InChIInChI=1S/C16H12ClN3O4/c1-8-4-12-10(6-11(8)17)9(5-13(21)24-12)7-23-16(22)14-15(18)20-3-2-19-14/h2-6H,7H2,1H3,(H2,18,20)
InChIKeyYESPQNAALQWZHC-UHFFFAOYSA-N
MW345.74 g/mol
LogP2.48
Rot. Bonds3

About (6-chloro-7-methyl-2-oxochromen-4-yl)methyl 3-aminopyrazine-2-carboxylate

(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 3-aminopyrazine-2-carboxylate (PubChem CID 7469234) has the molecular formula C16H12ClN3O4 and a molecular weight of 345.74 g/mol. Its IUPAC name is (6-chloro-7-methyl-2-oxochromen-4-yl)methyl 3-aminopyrazine-2-carboxylate.

Molecular Properties

Compound Name(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 3-aminopyrazine-2-carboxylate
PubChem CID7469234
Molecular FormulaC16H12ClN3O4
Molecular Weight345.74 g/mol
Exact Mass345.05
IUPAC Name(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 3-aminopyrazine-2-carboxylate
SMILESCc1cc2oc(=O)cc(COC(=O)c3nccnc3N)c2cc1Cl
InChIInChI=1S/C16H12ClN3O4/c1-8-4-12-10(6-11(8)17)9(5-13(21)24-12)7-23-16(22)14-15(18)20-3-2-19-14/h2-6H,7H2,1H3,(H2,18,20)
InChIKeyYESPQNAALQWZHC-UHFFFAOYSA-N
XLogP2.48
TPSA108.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.74
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(6-chloro-7-methyl-2-oxochromen-4-yl)methyl pyrazine-2-carboxylate
CID 7702436
(7-methoxy-2-oxochromen-4-yl)methyl 3-aminopyrazine-2-carboxylate
CID 7469232
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 5,6-dichloropyridine-3-carboxylate
CID 8021608
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 4-oxo-3H-phthalazine-1-carboxylate
CID 8785162
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 7549575
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-methoxyacetate
CID 7775949
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 4-methoxy-3-nitrobenzoate
CID 8708284
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 4-methoxybenzoate
CID 7861892
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate
CID 7195010
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 5-chloro-2-methoxybenzoate
CID 7235618
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 3-ethoxy-4-methoxybenzoate
CID 7558613
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-ethoxyacetate
CID 8850704

Frequently Asked Questions

What is the IUPAC name of (6-chloro-7-methyl-2-oxochromen-4-yl)methyl 3-aminopyrazine-2-carboxylate?
The IUPAC name of (6-chloro-7-methyl-2-oxochromen-4-yl)methyl 3-aminopyrazine-2-carboxylate (CID 7469234) is (6-chloro-7-methyl-2-oxochromen-4-yl)methyl 3-aminopyrazine-2-carboxylate.
What is the SMILES notation for (6-chloro-7-methyl-2-oxochromen-4-yl)methyl 3-aminopyrazine-2-carboxylate?
The canonical SMILES for (6-chloro-7-methyl-2-oxochromen-4-yl)methyl 3-aminopyrazine-2-carboxylate is Cc1cc2oc(=O)cc(COC(=O)c3nccnc3N)c2cc1Cl.
What is the InChIKey of (6-chloro-7-methyl-2-oxochromen-4-yl)methyl 3-aminopyrazine-2-carboxylate?
The InChIKey is YESPQNAALQWZHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN3O4/c1-8-4-12-10(6-11(8)17)9(5-13(21)24-12)7-23-16(22)14-15(18)20-3-2-19-14/h2-6H,7H2,1H3,(H2,18,20).
What are the key properties of (6-chloro-7-methyl-2-oxochromen-4-yl)methyl 3-aminopyrazine-2-carboxylate?
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 3-aminopyrazine-2-carboxylate has a molecular weight of 345.74 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-7-methyl-2-oxochromen-4-yl)methyl 3-aminopyrazine-2-carboxylate is sourced from PubChem (CID 7469234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).