(4aS,7aS)-1-benzyl-3-(3-chloro-4-fluorophenyl)-5-(2,2-dimethylpropanoyl)-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidine-2,4-dione

C24H25ClFN3O3 — CID 162807652

IUPAC(4aS,7aS)-1-benzyl-3-(3-chloro-4-fluorophenyl)-5-(2,2-dimethylpropanoyl)-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidine-2,4-dione
SMILESCC(C)(C)C(=O)N1CC[C@H]2[C@H]1C(=O)N(c1ccc(F)c(Cl)c1)C(=O)N2Cc1ccccc1
InChIInChI=1S/C24H25ClFN3O3/c1-24(2,3)22(31)27-12-11-19-20(27)21(30)29(16-9-10-18(26)17(25)13-16)23(32)28(19)14-15-7-5-4-6-8-15/h4-10,13,19-20H,11-12,14H2,1-3H3/t19-,20-/m0/s1
InChIKeyHYEAGPHCHRUCLI-PMACEKPBSA-N
MW457.93 g/mol
LogP4.46
Rot. Bonds3

About (4aS,7aS)-1-benzyl-3-(3-chloro-4-fluorophenyl)-5-(2,2-dimethylpropanoyl)-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidine-2,4-dione

(4aS,7aS)-1-benzyl-3-(3-chloro-4-fluorophenyl)-5-(2,2-dimethylpropanoyl)-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidine-2,4-dione (PubChem CID 162807652) has the molecular formula C24H25ClFN3O3 and a molecular weight of 457.93 g/mol. Its IUPAC name is (4aS,7aS)-1-benzyl-3-(3-chloro-4-fluorophenyl)-5-(2,2-dimethylpropanoyl)-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name(4aS,7aS)-1-benzyl-3-(3-chloro-4-fluorophenyl)-5-(2,2-dimethylpropanoyl)-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidine-2,4-dione
PubChem CID162807652
Molecular FormulaC24H25ClFN3O3
Molecular Weight457.93 g/mol
Exact Mass457.16
IUPAC Name(4aS,7aS)-1-benzyl-3-(3-chloro-4-fluorophenyl)-5-(2,2-dimethylpropanoyl)-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidine-2,4-dione
SMILESCC(C)(C)C(=O)N1CC[C@H]2[C@H]1C(=O)N(c1ccc(F)c(Cl)c1)C(=O)N2Cc1ccccc1
InChIInChI=1S/C24H25ClFN3O3/c1-24(2,3)22(31)27-12-11-19-20(27)21(30)29(16-9-10-18(26)17(25)13-16)23(32)28(19)14-15-7-5-4-6-8-15/h4-10,13,19-20H,11-12,14H2,1-3H3/t19-,20-/m0/s1
InChIKeyHYEAGPHCHRUCLI-PMACEKPBSA-N
XLogP4.46
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.93
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (4aS,7aS)-1-benzyl-3-(3-chloro-4-fluorophenyl)-5-(2,2-dimethylpropanoyl)-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidine-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,7aS)-1-benzyl-3-(3-chloro-4-fluorophenyl)-5-(2,2-dimethylpropanoyl)-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of (4aS,7aS)-1-benzyl-3-(3-chloro-4-fluorophenyl)-5-(2,2-dimethylpropanoyl)-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidine-2,4-dione (CID 162807652) is (4aS,7aS)-1-benzyl-3-(3-chloro-4-fluorophenyl)-5-(2,2-dimethylpropanoyl)-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidine-2,4-dione.
What is the SMILES notation for (4aS,7aS)-1-benzyl-3-(3-chloro-4-fluorophenyl)-5-(2,2-dimethylpropanoyl)-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for (4aS,7aS)-1-benzyl-3-(3-chloro-4-fluorophenyl)-5-(2,2-dimethylpropanoyl)-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidine-2,4-dione is CC(C)(C)C(=O)N1CC[C@H]2[C@H]1C(=O)N(c1ccc(F)c(Cl)c1)C(=O)N2Cc1ccccc1.
What is the InChIKey of (4aS,7aS)-1-benzyl-3-(3-chloro-4-fluorophenyl)-5-(2,2-dimethylpropanoyl)-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidine-2,4-dione?
The InChIKey is HYEAGPHCHRUCLI-PMACEKPBSA-N. The full InChI is InChI=1S/C24H25ClFN3O3/c1-24(2,3)22(31)27-12-11-19-20(27)21(30)29(16-9-10-18(26)17(25)13-16)23(32)28(19)14-15-7-5-4-6-8-15/h4-10,13,19-20H,11-12,14H2,1-3H3/t19-,20-/m0/s1.
What are the key properties of (4aS,7aS)-1-benzyl-3-(3-chloro-4-fluorophenyl)-5-(2,2-dimethylpropanoyl)-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidine-2,4-dione?
(4aS,7aS)-1-benzyl-3-(3-chloro-4-fluorophenyl)-5-(2,2-dimethylpropanoyl)-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidine-2,4-dione has a molecular weight of 457.93 g/mol, XLogP of 4.46, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aS)-1-benzyl-3-(3-chloro-4-fluorophenyl)-5-(2,2-dimethylpropanoyl)-4a,6,7,7a-tetrahydropyrrolo[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 162807652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).