(6-ethyl-4-methyl-2-oxochromen-7-yl) 2-(5,7-dimethyl-2-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetate

C22H21N3O5 — CID 56576610

IUPAC(6-ethyl-4-methyl-2-oxochromen-7-yl) 2-(5,7-dimethyl-2-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetate
SMILESCCc1cc2c(C)cc(=O)oc2cc1OC(=O)Cc1c(C)nc2cc(=O)[nH]n2c1C
InChIInChI=1S/C22H21N3O5/c1-5-14-7-15-11(2)6-21(27)30-18(15)9-17(14)29-22(28)8-16-12(3)23-19-10-20(26)24-25(19)13(16)4/h6-7,9-10H,5,8H2,1-4H3,(H,24,26)
InChIKeyTUUSTNDEYVXBFN-UHFFFAOYSA-N
MW407.43 g/mol
LogP2.76
Rot. Bonds4

About (6-ethyl-4-methyl-2-oxochromen-7-yl) 2-(5,7-dimethyl-2-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetate

(6-ethyl-4-methyl-2-oxochromen-7-yl) 2-(5,7-dimethyl-2-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetate (PubChem CID 56576610) has the molecular formula C22H21N3O5 and a molecular weight of 407.43 g/mol. Its IUPAC name is (6-ethyl-4-methyl-2-oxochromen-7-yl) 2-(5,7-dimethyl-2-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetate.

Molecular Properties

Compound Name(6-ethyl-4-methyl-2-oxochromen-7-yl) 2-(5,7-dimethyl-2-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetate
PubChem CID56576610
Molecular FormulaC22H21N3O5
Molecular Weight407.43 g/mol
Exact Mass407.15
IUPAC Name(6-ethyl-4-methyl-2-oxochromen-7-yl) 2-(5,7-dimethyl-2-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetate
SMILESCCc1cc2c(C)cc(=O)oc2cc1OC(=O)Cc1c(C)nc2cc(=O)[nH]n2c1C
InChIInChI=1S/C22H21N3O5/c1-5-14-7-15-11(2)6-21(27)30-18(15)9-17(14)29-22(28)8-16-12(3)23-19-10-20(26)24-25(19)13(16)4/h6-7,9-10H,5,8H2,1-4H3,(H,24,26)
InChIKeyTUUSTNDEYVXBFN-UHFFFAOYSA-N
XLogP2.76
TPSA106.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(6-ethyl-4-methyl-2-oxochromen-7-yl) 2-(3,4-dimethoxyphenyl)acetate
CID 55380662
6-ethyl-5,7-dimethyl-1H-pyrazolo[1,5-a]pyrimidin-2-one
CID 23063922
2-(6-ethyl-4-methyl-2-oxochromen-7-yl)oxyacetic acid
CID 794317
(6-ethyl-4-methyl-2-oxochromen-7-yl) 2-amino-3-phenylpropanoate
CID 21180115
(6-ethyl-4-methyl-2-oxochromen-7-yl) 2-(2-phenoxyethoxy)acetate
CID 55757164
(6-chloro-4-methyl-2-oxochromen-7-yl) 2-bromoacetate
CID 125495360
(6-ethyl-4-methyl-2-oxochromen-7-yl) 1-(4-fluorobenzoyl)piperidine-4-carboxylate
CID 46820057
7-(ethoxymethoxy)-6-ethyl-4-methylchromen-2-one
CID 11777481
6-ethyl-4-methyl-7-pentoxychromen-2-one
CID 86046228
2-(5,7-dimethyl-2-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)-N-[1-(3,4-dipropoxyphenyl)ethyl]acetamide
CID 56546656
7-diethoxyphosphinothioyloxy-6-ethyl-4-methylchromen-2-one
CID 10618237
2-amino-N-[(5,7-dimethyl-2-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)methyl]propanamide
CID 119888547

Frequently Asked Questions

What is the IUPAC name of (6-ethyl-4-methyl-2-oxochromen-7-yl) 2-(5,7-dimethyl-2-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetate?
The IUPAC name of (6-ethyl-4-methyl-2-oxochromen-7-yl) 2-(5,7-dimethyl-2-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetate (CID 56576610) is (6-ethyl-4-methyl-2-oxochromen-7-yl) 2-(5,7-dimethyl-2-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetate.
What is the SMILES notation for (6-ethyl-4-methyl-2-oxochromen-7-yl) 2-(5,7-dimethyl-2-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetate?
The canonical SMILES for (6-ethyl-4-methyl-2-oxochromen-7-yl) 2-(5,7-dimethyl-2-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetate is CCc1cc2c(C)cc(=O)oc2cc1OC(=O)Cc1c(C)nc2cc(=O)[nH]n2c1C.
What is the InChIKey of (6-ethyl-4-methyl-2-oxochromen-7-yl) 2-(5,7-dimethyl-2-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetate?
The InChIKey is TUUSTNDEYVXBFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O5/c1-5-14-7-15-11(2)6-21(27)30-18(15)9-17(14)29-22(28)8-16-12(3)23-19-10-20(26)24-25(19)13(16)4/h6-7,9-10H,5,8H2,1-4H3,(H,24,26).
What are the key properties of (6-ethyl-4-methyl-2-oxochromen-7-yl) 2-(5,7-dimethyl-2-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetate?
(6-ethyl-4-methyl-2-oxochromen-7-yl) 2-(5,7-dimethyl-2-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetate has a molecular weight of 407.43 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6-ethyl-4-methyl-2-oxochromen-7-yl) 2-(5,7-dimethyl-2-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)acetate is sourced from PubChem (CID 56576610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).