2,3-dimethyl-6-(2-oxo-7-propan-2-yloxychromene-3-carbonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-one

C21H21N3O5 — CID 171908358

IUPAC2,3-dimethyl-6-(2-oxo-7-propan-2-yloxychromene-3-carbonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-one
SMILESCc1nc2c(c(=O)n1C)CN(C(=O)c1cc3ccc(OC(C)C)cc3oc1=O)C2
InChIInChI=1S/C21H21N3O5/c1-11(2)28-14-6-5-13-7-15(21(27)29-18(13)8-14)20(26)24-9-16-17(10-24)22-12(3)23(4)19(16)25/h5-8,11H,9-10H2,1-4H3
InChIKeyZRYKNJZHAIEJAW-UHFFFAOYSA-N
MW395.42 g/mol
LogP2.14
Rot. Bonds3

About 2,3-dimethyl-6-(2-oxo-7-propan-2-yloxychromene-3-carbonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-one

2,3-dimethyl-6-(2-oxo-7-propan-2-yloxychromene-3-carbonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-one (PubChem CID 171908358) has the molecular formula C21H21N3O5 and a molecular weight of 395.42 g/mol. Its IUPAC name is 2,3-dimethyl-6-(2-oxo-7-propan-2-yloxychromene-3-carbonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name2,3-dimethyl-6-(2-oxo-7-propan-2-yloxychromene-3-carbonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-one
PubChem CID171908358
Molecular FormulaC21H21N3O5
Molecular Weight395.42 g/mol
Exact Mass395.15
IUPAC Name2,3-dimethyl-6-(2-oxo-7-propan-2-yloxychromene-3-carbonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-one
SMILESCc1nc2c(c(=O)n1C)CN(C(=O)c1cc3ccc(OC(C)C)cc3oc1=O)C2
InChIInChI=1S/C21H21N3O5/c1-11(2)28-14-6-5-13-7-15(21(27)29-18(13)8-14)20(26)24-9-16-17(10-24)22-12(3)23(4)19(16)25/h5-8,11H,9-10H2,1-4H3
InChIKeyZRYKNJZHAIEJAW-UHFFFAOYSA-N
XLogP2.14
TPSA94.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 52.14
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

3-[4-(cyclobutanecarbonyl)-1,4-diazepane-1-carbonyl]-7-propan-2-yloxychromen-2-one
CID 171907749
7-methoxy-3-(piperazine-1-carbonyl)chromen-2-one
CID 39161891
N-[1-(hydroxymethyl)cyclopent-3-en-1-yl]-2-oxo-7-propan-2-yloxychromene-3-carboxamide
CID 171907057
N-[2-(4-chloropyrazol-1-yl)ethyl]-2-oxo-7-propan-2-yloxychromene-3-carboxamide
CID 171914487
N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-2-oxo-7-propan-2-yloxychromene-3-carboxamide
CID 171387932
6-[5-(2-chlorophenyl)furan-2-carbonyl]-2,3-dimethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-one
CID 70705934
(3-acetyl-2-oxochromen-7-yl) acetate
CID 3905048
methyl 2-(3-acetyl-2-oxochromen-7-yl)oxypropanoate
CID 110275215
2-oxo-7-propan-2-yloxy-N-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]chromene-3-carboxamide
CID 171915356
6-[1-(1,3-benzodioxol-5-yl)-4-methyl-2-oxopyridine-3-carbonyl]-2,3-dimethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-one
CID 172660870
7-hydroxy-3-(piperidine-1-carbonyl)chromen-2-one
CID 122206892
2-oxo-7-propan-2-yloxy-N-(pyridin-3-ylmethyl)chromene-3-carboxamide
CID 171388806

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-6-(2-oxo-7-propan-2-yloxychromene-3-carbonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-one?
The IUPAC name of 2,3-dimethyl-6-(2-oxo-7-propan-2-yloxychromene-3-carbonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-one (CID 171908358) is 2,3-dimethyl-6-(2-oxo-7-propan-2-yloxychromene-3-carbonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 2,3-dimethyl-6-(2-oxo-7-propan-2-yloxychromene-3-carbonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-one?
The canonical SMILES for 2,3-dimethyl-6-(2-oxo-7-propan-2-yloxychromene-3-carbonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-one is Cc1nc2c(c(=O)n1C)CN(C(=O)c1cc3ccc(OC(C)C)cc3oc1=O)C2.
What is the InChIKey of 2,3-dimethyl-6-(2-oxo-7-propan-2-yloxychromene-3-carbonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-one?
The InChIKey is ZRYKNJZHAIEJAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O5/c1-11(2)28-14-6-5-13-7-15(21(27)29-18(13)8-14)20(26)24-9-16-17(10-24)22-12(3)23(4)19(16)25/h5-8,11H,9-10H2,1-4H3.
What are the key properties of 2,3-dimethyl-6-(2-oxo-7-propan-2-yloxychromene-3-carbonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-one?
2,3-dimethyl-6-(2-oxo-7-propan-2-yloxychromene-3-carbonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-one has a molecular weight of 395.42 g/mol, XLogP of 2.14, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-6-(2-oxo-7-propan-2-yloxychromene-3-carbonyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 171908358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).