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

C24H27N3O3 — CID 163128512

IUPAC(4aS,7aS)-3-benzyl-5-(4-tert-butylbenzoyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione
SMILESCC(C)(C)c1ccc(C(=O)N2CC[C@@H]3NC(=O)N(Cc4ccccc4)C(=O)[C@H]32)cc1
InChIInChI=1S/C24H27N3O3/c1-24(2,3)18-11-9-17(10-12-18)21(28)26-14-13-19-20(26)22(29)27(23(30)25-19)15-16-7-5-4-6-8-16/h4-12,19-20H,13-15H2,1-3H3,(H,25,30)/t19-,20-/m0/s1
InChIKeyFFXDEFLBBOCFTA-PMACEKPBSA-N
MW405.50 g/mol
LogP3.32
Rot. Bonds3

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

(4aS,7aS)-3-benzyl-5-(4-tert-butylbenzoyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione (PubChem CID 163128512) has the molecular formula C24H27N3O3 and a molecular weight of 405.50 g/mol. Its IUPAC name is (4aS,7aS)-3-benzyl-5-(4-tert-butylbenzoyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name(4aS,7aS)-3-benzyl-5-(4-tert-butylbenzoyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione
PubChem CID163128512
Molecular FormulaC24H27N3O3
Molecular Weight405.50 g/mol
Exact Mass405.21
IUPAC Name(4aS,7aS)-3-benzyl-5-(4-tert-butylbenzoyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione
SMILESCC(C)(C)c1ccc(C(=O)N2CC[C@@H]3NC(=O)N(Cc4ccccc4)C(=O)[C@H]32)cc1
InChIInChI=1S/C24H27N3O3/c1-24(2,3)18-11-9-17(10-12-18)21(28)26-14-13-19-20(26)22(29)27(23(30)25-19)15-16-7-5-4-6-8-16/h4-12,19-20H,13-15H2,1-3H3,(H,25,30)/t19-,20-/m0/s1
InChIKeyFFXDEFLBBOCFTA-PMACEKPBSA-N
XLogP3.32
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

5-[(4aS,7aS)-3-benzyl-2,4-dioxo-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-5-yl]-3,3-dimethyl-5-oxopentanoic acid
CID 163120793
(4aS,7aS)-3-benzyl-5-(2-methoxyacetyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 163169997
(4aS,7aS)-3-benzyl-5-methylsulfonyl-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 163121375
5-(4-tert-butylbenzoyl)-3-(4-propan-2-ylphenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 78454530
(4aS,7aR)-5-[4-(dimethylamino)benzoyl]-3-phenyl-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 11867422
(4aR,7aR)-5-benzoyl-3-(4-methylphenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione
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(5S)-3-[(4-tert-butylphenyl)methyl]-5-(2-phenylethyl)imidazolidine-2,4-dione
CID 7917027
(3R)-4-benzoyl-1-[(4-tert-butylphenyl)methyl]-3-methyl-3H-quinoxalin-2-one
CID 1470805
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CID 110657689
(3aS,6aR)-2-benzyl-4-(4-bromobenzoyl)-3a,5,6,6a-tetrahydropyrrolo[2,3-d][1,2]oxazol-3-one
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(4aS,7aR)-3-benzyl-5-[5-(dimethylamino)naphthalen-1-yl]sulfonyl-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione
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Frequently Asked Questions

What is the IUPAC name of (4aS,7aS)-3-benzyl-5-(4-tert-butylbenzoyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of (4aS,7aS)-3-benzyl-5-(4-tert-butylbenzoyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione (CID 163128512) is (4aS,7aS)-3-benzyl-5-(4-tert-butylbenzoyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione.
What is the SMILES notation for (4aS,7aS)-3-benzyl-5-(4-tert-butylbenzoyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for (4aS,7aS)-3-benzyl-5-(4-tert-butylbenzoyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione is CC(C)(C)c1ccc(C(=O)N2CC[C@@H]3NC(=O)N(Cc4ccccc4)C(=O)[C@H]32)cc1.
What is the InChIKey of (4aS,7aS)-3-benzyl-5-(4-tert-butylbenzoyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione?
The InChIKey is FFXDEFLBBOCFTA-PMACEKPBSA-N. The full InChI is InChI=1S/C24H27N3O3/c1-24(2,3)18-11-9-17(10-12-18)21(28)26-14-13-19-20(26)22(29)27(23(30)25-19)15-16-7-5-4-6-8-16/h4-12,19-20H,13-15H2,1-3H3,(H,25,30)/t19-,20-/m0/s1.
What are the key properties of (4aS,7aS)-3-benzyl-5-(4-tert-butylbenzoyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione?
(4aS,7aS)-3-benzyl-5-(4-tert-butylbenzoyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione has a molecular weight of 405.50 g/mol, XLogP of 3.32, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aS)-3-benzyl-5-(4-tert-butylbenzoyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 163128512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).