(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-[methyl(pyrimidin-2-yl)amino]acetate

C19H19N3O4 — CID 46602836

IUPAC(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-[methyl(pyrimidin-2-yl)amino]acetate
SMILESCc1cc2oc(=O)cc(COC(=O)CN(C)c3ncccn3)c2cc1C
InChIInChI=1S/C19H19N3O4/c1-12-7-15-14(9-17(23)26-16(15)8-13(12)2)11-25-18(24)10-22(3)19-20-5-4-6-21-19/h4-9H,10-11H2,1-3H3
InChIKeyDQQJFDNYGQEQRH-UHFFFAOYSA-N
MW353.38 g/mol
LogP2.38
Rot. Bonds5

About (6,7-dimethyl-2-oxochromen-4-yl)methyl 2-[methyl(pyrimidin-2-yl)amino]acetate

(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-[methyl(pyrimidin-2-yl)amino]acetate (PubChem CID 46602836) has the molecular formula C19H19N3O4 and a molecular weight of 353.38 g/mol. Its IUPAC name is (6,7-dimethyl-2-oxochromen-4-yl)methyl 2-[methyl(pyrimidin-2-yl)amino]acetate.

Molecular Properties

Compound Name(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-[methyl(pyrimidin-2-yl)amino]acetate
PubChem CID46602836
Molecular FormulaC19H19N3O4
Molecular Weight353.38 g/mol
Exact Mass353.14
IUPAC Name(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-[methyl(pyrimidin-2-yl)amino]acetate
SMILESCc1cc2oc(=O)cc(COC(=O)CN(C)c3ncccn3)c2cc1C
InChIInChI=1S/C19H19N3O4/c1-12-7-15-14(9-17(23)26-16(15)8-13(12)2)11-25-18(24)10-22(3)19-20-5-4-6-21-19/h4-9H,10-11H2,1-3H3
InChIKeyDQQJFDNYGQEQRH-UHFFFAOYSA-N
XLogP2.38
TPSA85.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(6,7-dimethyl-2-oxochromen-4-yl)methyl 3,3-diphenylpropanoate
CID 7795348
(6,7-dimethyl-2-oxochromen-4-yl)methyl 3-(4-methylphenoxy)propanoate
CID 7840609
(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-(3,4-dimethylphenyl)acetate
CID 8527160
(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-(3-fluorophenoxy)acetate
CID 8914762
(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-(4-methoxyphenyl)acetate
CID 7705430
(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]acetate
CID 55734584
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-methoxyacetate
CID 7775949
(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-chlorobenzoate
CID 7477032
(6,7-dimethyl-2-oxochromen-4-yl)methyl 3-methylbenzoate
CID 7382063
(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-fluorobenzoate
CID 7864171
(6,7-dimethyl-2-oxochromen-4-yl)methyl (3R)-3-acetamido-3-phenylpropanoate
CID 7132701
(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-[3-(trifluoromethyl)phenyl]acetate
CID 8013797

Frequently Asked Questions

What is the IUPAC name of (6,7-dimethyl-2-oxochromen-4-yl)methyl 2-[methyl(pyrimidin-2-yl)amino]acetate?
The IUPAC name of (6,7-dimethyl-2-oxochromen-4-yl)methyl 2-[methyl(pyrimidin-2-yl)amino]acetate (CID 46602836) is (6,7-dimethyl-2-oxochromen-4-yl)methyl 2-[methyl(pyrimidin-2-yl)amino]acetate.
What is the SMILES notation for (6,7-dimethyl-2-oxochromen-4-yl)methyl 2-[methyl(pyrimidin-2-yl)amino]acetate?
The canonical SMILES for (6,7-dimethyl-2-oxochromen-4-yl)methyl 2-[methyl(pyrimidin-2-yl)amino]acetate is Cc1cc2oc(=O)cc(COC(=O)CN(C)c3ncccn3)c2cc1C.
What is the InChIKey of (6,7-dimethyl-2-oxochromen-4-yl)methyl 2-[methyl(pyrimidin-2-yl)amino]acetate?
The InChIKey is DQQJFDNYGQEQRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O4/c1-12-7-15-14(9-17(23)26-16(15)8-13(12)2)11-25-18(24)10-22(3)19-20-5-4-6-21-19/h4-9H,10-11H2,1-3H3.
What are the key properties of (6,7-dimethyl-2-oxochromen-4-yl)methyl 2-[methyl(pyrimidin-2-yl)amino]acetate?
(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-[methyl(pyrimidin-2-yl)amino]acetate has a molecular weight of 353.38 g/mol, XLogP of 2.38, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6,7-dimethyl-2-oxochromen-4-yl)methyl 2-[methyl(pyrimidin-2-yl)amino]acetate is sourced from PubChem (CID 46602836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).