4-[2-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-oxoethyl]-7-methylchromen-2-one

C22H23N3O3 — CID 171906544

IUPAC4-[2-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-oxoethyl]-7-methylchromen-2-one
SMILESCc1ccc2c(CC(=O)N3Cc4cnc(C(C)(C)C)nc4C3)cc(=O)oc2c1
InChIInChI=1S/C22H23N3O3/c1-13-5-6-16-14(9-20(27)28-18(16)7-13)8-19(26)25-11-15-10-23-21(22(2,3)4)24-17(15)12-25/h5-7,9-10H,8,11-12H2,1-4H3
InChIKeyBSLMPFAQDWXXGI-UHFFFAOYSA-N
MW377.44 g/mol
LogP3.27
Rot. Bonds2

About 4-[2-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-oxoethyl]-7-methylchromen-2-one

4-[2-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-oxoethyl]-7-methylchromen-2-one (PubChem CID 171906544) has the molecular formula C22H23N3O3 and a molecular weight of 377.44 g/mol. Its IUPAC name is 4-[2-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-oxoethyl]-7-methylchromen-2-one.

Molecular Properties

Compound Name4-[2-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-oxoethyl]-7-methylchromen-2-one
PubChem CID171906544
Molecular FormulaC22H23N3O3
Molecular Weight377.44 g/mol
Exact Mass377.17
IUPAC Name4-[2-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-oxoethyl]-7-methylchromen-2-one
SMILESCc1ccc2c(CC(=O)N3Cc4cnc(C(C)(C)C)nc4C3)cc(=O)oc2c1
InChIInChI=1S/C22H23N3O3/c1-13-5-6-16-14(9-20(27)28-18(16)7-13)8-19(26)25-11-15-10-23-21(22(2,3)4)24-17(15)12-25/h5-7,9-10H,8,11-12H2,1-4H3
InChIKeyBSLMPFAQDWXXGI-UHFFFAOYSA-N
XLogP3.27
TPSA76.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-oxoethyl]-7-methylchromen-2-one?
The IUPAC name of 4-[2-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-oxoethyl]-7-methylchromen-2-one (CID 171906544) is 4-[2-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-oxoethyl]-7-methylchromen-2-one.
What is the SMILES notation for 4-[2-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-oxoethyl]-7-methylchromen-2-one?
The canonical SMILES for 4-[2-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-oxoethyl]-7-methylchromen-2-one is Cc1ccc2c(CC(=O)N3Cc4cnc(C(C)(C)C)nc4C3)cc(=O)oc2c1.
What is the InChIKey of 4-[2-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-oxoethyl]-7-methylchromen-2-one?
The InChIKey is BSLMPFAQDWXXGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3/c1-13-5-6-16-14(9-20(27)28-18(16)7-13)8-19(26)25-11-15-10-23-21(22(2,3)4)24-17(15)12-25/h5-7,9-10H,8,11-12H2,1-4H3.
What are the key properties of 4-[2-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-oxoethyl]-7-methylchromen-2-one?
4-[2-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-oxoethyl]-7-methylchromen-2-one has a molecular weight of 377.44 g/mol, XLogP of 3.27, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-oxoethyl]-7-methylchromen-2-one is sourced from PubChem (CID 171906544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).