6-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)-1,3-dimethylpyrimidine-2,4-dione

C17H21N5O3 — CID 74249254

IUPAC6-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)-1,3-dimethylpyrimidine-2,4-dione
SMILESCn1c(C(=O)N2Cc3cnc(C(C)(C)C)nc3C2)cc(=O)n(C)c1=O
InChIInChI=1S/C17H21N5O3/c1-17(2,3)15-18-7-10-8-22(9-11(10)19-15)14(24)12-6-13(23)21(5)16(25)20(12)4/h6-7H,8-9H2,1-5H3
InChIKeyDTKZAHCBMJRDLF-UHFFFAOYSA-N
MW343.39 g/mol
LogP0.33
Rot. Bonds1

About 6-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)-1,3-dimethylpyrimidine-2,4-dione

6-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)-1,3-dimethylpyrimidine-2,4-dione (PubChem CID 74249254) has the molecular formula C17H21N5O3 and a molecular weight of 343.39 g/mol. Its IUPAC name is 6-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)-1,3-dimethylpyrimidine-2,4-dione.

Molecular Properties

Compound Name6-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)-1,3-dimethylpyrimidine-2,4-dione
PubChem CID74249254
Molecular FormulaC17H21N5O3
Molecular Weight343.39 g/mol
Exact Mass343.16
IUPAC Name6-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)-1,3-dimethylpyrimidine-2,4-dione
SMILESCn1c(C(=O)N2Cc3cnc(C(C)(C)C)nc3C2)cc(=O)n(C)c1=O
InChIInChI=1S/C17H21N5O3/c1-17(2,3)15-18-7-10-8-22(9-11(10)19-15)14(24)12-6-13(23)21(5)16(25)20(12)4/h6-7H,8-9H2,1-5H3
InChIKeyDTKZAHCBMJRDLF-UHFFFAOYSA-N
XLogP0.33
TPSA90.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 50.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)-1,3-dimethylpyrimidine-2,4-dione?
The IUPAC name of 6-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)-1,3-dimethylpyrimidine-2,4-dione (CID 74249254) is 6-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)-1,3-dimethylpyrimidine-2,4-dione.
What is the SMILES notation for 6-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)-1,3-dimethylpyrimidine-2,4-dione?
The canonical SMILES for 6-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)-1,3-dimethylpyrimidine-2,4-dione is Cn1c(C(=O)N2Cc3cnc(C(C)(C)C)nc3C2)cc(=O)n(C)c1=O.
What is the InChIKey of 6-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)-1,3-dimethylpyrimidine-2,4-dione?
The InChIKey is DTKZAHCBMJRDLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O3/c1-17(2,3)15-18-7-10-8-22(9-11(10)19-15)14(24)12-6-13(23)21(5)16(25)20(12)4/h6-7H,8-9H2,1-5H3.
What are the key properties of 6-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)-1,3-dimethylpyrimidine-2,4-dione?
6-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)-1,3-dimethylpyrimidine-2,4-dione has a molecular weight of 343.39 g/mol, XLogP of 0.33, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)-1,3-dimethylpyrimidine-2,4-dione is sourced from PubChem (CID 74249254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).