(4aS,7aR)-3-benzyl-5-(3,3-dimethylbutanoyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione

C19H25N3O3 — CID 11886587

IUPAC(4aS,7aR)-3-benzyl-5-(3,3-dimethylbutanoyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione
SMILESCC(C)(C)CC(=O)N1CC[C@H]2NC(=O)N(Cc3ccccc3)C(=O)[C@H]21
InChIInChI=1S/C19H25N3O3/c1-19(2,3)11-15(23)21-10-9-14-16(21)17(24)22(18(25)20-14)12-13-7-5-4-6-8-13/h4-8,14,16H,9-12H2,1-3H3,(H,20,25)/t14-,16+/m1/s1
InChIKeyGOOFXDLKYJEJOT-ZBFHGGJFSA-N
MW343.43 g/mol
LogP2.14
Rot. Bonds3

About (4aS,7aR)-3-benzyl-5-(3,3-dimethylbutanoyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione

(4aS,7aR)-3-benzyl-5-(3,3-dimethylbutanoyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione (PubChem CID 11886587) has the molecular formula C19H25N3O3 and a molecular weight of 343.43 g/mol. Its IUPAC name is (4aS,7aR)-3-benzyl-5-(3,3-dimethylbutanoyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name(4aS,7aR)-3-benzyl-5-(3,3-dimethylbutanoyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione
PubChem CID11886587
Molecular FormulaC19H25N3O3
Molecular Weight343.43 g/mol
Exact Mass343.19
IUPAC Name(4aS,7aR)-3-benzyl-5-(3,3-dimethylbutanoyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione
SMILESCC(C)(C)CC(=O)N1CC[C@H]2NC(=O)N(Cc3ccccc3)C(=O)[C@H]21
InChIInChI=1S/C19H25N3O3/c1-19(2,3)11-15(23)21-10-9-14-16(21)17(24)22(18(25)20-14)12-13-7-5-4-6-8-13/h4-8,14,16H,9-12H2,1-3H3,(H,20,25)/t14-,16+/m1/s1
InChIKeyGOOFXDLKYJEJOT-ZBFHGGJFSA-N
XLogP2.14
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4aS,7aR)-3-benzyl-5-(3,3-dimethylbutanoyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,7aR)-3-benzyl-5-(3,3-dimethylbutanoyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of (4aS,7aR)-3-benzyl-5-(3,3-dimethylbutanoyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione (CID 11886587) is (4aS,7aR)-3-benzyl-5-(3,3-dimethylbutanoyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione.
What is the SMILES notation for (4aS,7aR)-3-benzyl-5-(3,3-dimethylbutanoyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for (4aS,7aR)-3-benzyl-5-(3,3-dimethylbutanoyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione is CC(C)(C)CC(=O)N1CC[C@H]2NC(=O)N(Cc3ccccc3)C(=O)[C@H]21.
What is the InChIKey of (4aS,7aR)-3-benzyl-5-(3,3-dimethylbutanoyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione?
The InChIKey is GOOFXDLKYJEJOT-ZBFHGGJFSA-N. The full InChI is InChI=1S/C19H25N3O3/c1-19(2,3)11-15(23)21-10-9-14-16(21)17(24)22(18(25)20-14)12-13-7-5-4-6-8-13/h4-8,14,16H,9-12H2,1-3H3,(H,20,25)/t14-,16+/m1/s1.
What are the key properties of (4aS,7aR)-3-benzyl-5-(3,3-dimethylbutanoyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione?
(4aS,7aR)-3-benzyl-5-(3,3-dimethylbutanoyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione has a molecular weight of 343.43 g/mol, XLogP of 2.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aR)-3-benzyl-5-(3,3-dimethylbutanoyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 11886587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).