tert-butyl 2-butyl-4-oxo-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxylate

C15H23N3O3 — CID 170353516

IUPACtert-butyl 2-butyl-4-oxo-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxylate
SMILESCCCCc1nc2c(c(=O)[nH]1)CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C15H23N3O3/c1-5-6-7-12-16-11-9-18(8-10(11)13(19)17-12)14(20)21-15(2,3)4/h5-9H2,1-4H3,(H,16,17,19)
InChIKeyPVKNXJHWKDLSRS-UHFFFAOYSA-N
MW293.37 g/mol
LogP2.36
Rot. Bonds3

About tert-butyl 2-butyl-4-oxo-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxylate

tert-butyl 2-butyl-4-oxo-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxylate (PubChem CID 170353516) has the molecular formula C15H23N3O3 and a molecular weight of 293.37 g/mol. Its IUPAC name is tert-butyl 2-butyl-4-oxo-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-butyl-4-oxo-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxylate
PubChem CID170353516
Molecular FormulaC15H23N3O3
Molecular Weight293.37 g/mol
Exact Mass293.17
IUPAC Nametert-butyl 2-butyl-4-oxo-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxylate
SMILESCCCCc1nc2c(c(=O)[nH]1)CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C15H23N3O3/c1-5-6-7-12-16-11-9-18(8-10(11)13(19)17-12)14(20)21-15(2,3)4/h5-9H2,1-4H3,(H,16,17,19)
InChIKeyPVKNXJHWKDLSRS-UHFFFAOYSA-N
XLogP2.36
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-butyl-4-oxo-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxylate?
The IUPAC name of tert-butyl 2-butyl-4-oxo-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxylate (CID 170353516) is tert-butyl 2-butyl-4-oxo-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxylate.
What is the SMILES notation for tert-butyl 2-butyl-4-oxo-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxylate?
The canonical SMILES for tert-butyl 2-butyl-4-oxo-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxylate is CCCCc1nc2c(c(=O)[nH]1)CN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl 2-butyl-4-oxo-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxylate?
The InChIKey is PVKNXJHWKDLSRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O3/c1-5-6-7-12-16-11-9-18(8-10(11)13(19)17-12)14(20)21-15(2,3)4/h5-9H2,1-4H3,(H,16,17,19).
What are the key properties of tert-butyl 2-butyl-4-oxo-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxylate?
tert-butyl 2-butyl-4-oxo-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxylate has a molecular weight of 293.37 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-butyl-4-oxo-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 170353516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).