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

C19H25N3O3 — CID 11886583

IUPAC(4aS,7aR)-5-(2-ethylbutanoyl)-3-(4-methylphenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione
SMILESCCC(CC)C(=O)N1CC[C@H]2NC(=O)N(c3ccc(C)cc3)C(=O)[C@H]21
InChIInChI=1S/C19H25N3O3/c1-4-13(5-2)17(23)21-11-10-15-16(21)18(24)22(19(25)20-15)14-8-6-12(3)7-9-14/h6-9,13,15-16H,4-5,10-11H2,1-3H3,(H,20,25)/t15-,16+/m1/s1
InChIKeyVZUFVJUROJTSIT-CVEARBPZSA-N
MW343.43 g/mol
LogP2.46
Rot. Bonds4

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

(4aS,7aR)-5-(2-ethylbutanoyl)-3-(4-methylphenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione (PubChem CID 11886583) has the molecular formula C19H25N3O3 and a molecular weight of 343.43 g/mol. Its IUPAC name is (4aS,7aR)-5-(2-ethylbutanoyl)-3-(4-methylphenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name(4aS,7aR)-5-(2-ethylbutanoyl)-3-(4-methylphenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione
PubChem CID11886583
Molecular FormulaC19H25N3O3
Molecular Weight343.43 g/mol
Exact Mass343.19
IUPAC Name(4aS,7aR)-5-(2-ethylbutanoyl)-3-(4-methylphenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione
SMILESCCC(CC)C(=O)N1CC[C@H]2NC(=O)N(c3ccc(C)cc3)C(=O)[C@H]21
InChIInChI=1S/C19H25N3O3/c1-4-13(5-2)17(23)21-11-10-15-16(21)18(24)22(19(25)20-15)14-8-6-12(3)7-9-14/h6-9,13,15-16H,4-5,10-11H2,1-3H3,(H,20,25)/t15-,16+/m1/s1
InChIKeyVZUFVJUROJTSIT-CVEARBPZSA-N
XLogP2.46
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4aS,7aR)-5-(2-ethylbutanoyl)-3-(4-methylphenyl)-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)-5-(2-ethylbutanoyl)-3-(4-methylphenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of (4aS,7aR)-5-(2-ethylbutanoyl)-3-(4-methylphenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione (CID 11886583) is (4aS,7aR)-5-(2-ethylbutanoyl)-3-(4-methylphenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione.
What is the SMILES notation for (4aS,7aR)-5-(2-ethylbutanoyl)-3-(4-methylphenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for (4aS,7aR)-5-(2-ethylbutanoyl)-3-(4-methylphenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione is CCC(CC)C(=O)N1CC[C@H]2NC(=O)N(c3ccc(C)cc3)C(=O)[C@H]21.
What is the InChIKey of (4aS,7aR)-5-(2-ethylbutanoyl)-3-(4-methylphenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione?
The InChIKey is VZUFVJUROJTSIT-CVEARBPZSA-N. The full InChI is InChI=1S/C19H25N3O3/c1-4-13(5-2)17(23)21-11-10-15-16(21)18(24)22(19(25)20-15)14-8-6-12(3)7-9-14/h6-9,13,15-16H,4-5,10-11H2,1-3H3,(H,20,25)/t15-,16+/m1/s1.
What are the key properties of (4aS,7aR)-5-(2-ethylbutanoyl)-3-(4-methylphenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione?
(4aS,7aR)-5-(2-ethylbutanoyl)-3-(4-methylphenyl)-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 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aR)-5-(2-ethylbutanoyl)-3-(4-methylphenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 11886583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).