(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate

C18H13ClN4O4 — CID 8661826

IUPAC(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCc1cc2oc(=O)cc(COC(=O)c3nc4nccc(C)n4n3)c2cc1Cl
InChIInChI=1S/C18H13ClN4O4/c1-9-5-14-12(7-13(9)19)11(6-15(24)27-14)8-26-17(25)16-21-18-20-4-3-10(2)23(18)22-16/h3-7H,8H2,1-2H3
InChIKeyUFPUZIMESLRVRZ-UHFFFAOYSA-N
MW384.78 g/mol
LogP2.86
Rot. Bonds3

About (6-chloro-7-methyl-2-oxochromen-4-yl)methyl 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate

(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (PubChem CID 8661826) has the molecular formula C18H13ClN4O4 and a molecular weight of 384.78 g/mol. Its IUPAC name is (6-chloro-7-methyl-2-oxochromen-4-yl)methyl 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.

Molecular Properties

Compound Name(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
PubChem CID8661826
Molecular FormulaC18H13ClN4O4
Molecular Weight384.78 g/mol
Exact Mass384.06
IUPAC Name(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCc1cc2oc(=O)cc(COC(=O)c3nc4nccc(C)n4n3)c2cc1Cl
InChIInChI=1S/C18H13ClN4O4/c1-9-5-14-12(7-13(9)19)11(6-15(24)27-14)8-26-17(25)16-21-18-20-4-3-10(2)23(18)22-16/h3-7H,8H2,1-2H3
InChIKeyUFPUZIMESLRVRZ-UHFFFAOYSA-N
XLogP2.86
TPSA99.59 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.78
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(4-methyl-2-oxochromen-7-yl) 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 9097901
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 3-aminopyrazine-2-carboxylate
CID 7469234
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl pyrazine-2-carboxylate
CID 7702436
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 4-methoxybenzoate
CID 7861892
(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 1-benzofuran-2-carboxylate
CID 7193771
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 1-(4-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate
CID 27965998
(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 4-(methoxymethyl)benzoate
CID 7587927
(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-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-chloro-6-fluorobenzoate
CID 7820522

Frequently Asked Questions

What is the IUPAC name of (6-chloro-7-methyl-2-oxochromen-4-yl)methyl 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The IUPAC name of (6-chloro-7-methyl-2-oxochromen-4-yl)methyl 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (CID 8661826) is (6-chloro-7-methyl-2-oxochromen-4-yl)methyl 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.
What is the SMILES notation for (6-chloro-7-methyl-2-oxochromen-4-yl)methyl 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The canonical SMILES for (6-chloro-7-methyl-2-oxochromen-4-yl)methyl 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is Cc1cc2oc(=O)cc(COC(=O)c3nc4nccc(C)n4n3)c2cc1Cl.
What is the InChIKey of (6-chloro-7-methyl-2-oxochromen-4-yl)methyl 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The InChIKey is UFPUZIMESLRVRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN4O4/c1-9-5-14-12(7-13(9)19)11(6-15(24)27-14)8-26-17(25)16-21-18-20-4-3-10(2)23(18)22-16/h3-7H,8H2,1-2H3.
What are the key properties of (6-chloro-7-methyl-2-oxochromen-4-yl)methyl 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate has a molecular weight of 384.78 g/mol, XLogP of 2.86, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-7-methyl-2-oxochromen-4-yl)methyl 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is sourced from PubChem (CID 8661826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).