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

C14H17N3O4S — CID 163121375

IUPAC(4aS,7aS)-3-benzyl-5-methylsulfonyl-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione
SMILESCS(=O)(=O)N1CC[C@@H]2NC(=O)N(Cc3ccccc3)C(=O)[C@H]21
InChIInChI=1S/C14H17N3O4S/c1-22(20,21)17-8-7-11-12(17)13(18)16(14(19)15-11)9-10-5-3-2-4-6-10/h2-6,11-12H,7-9H2,1H3,(H,15,19)/t11-,12-/m0/s1
InChIKeyBQLGVBFUXNYNQR-RYUDHWBXSA-N
MW323.37 g/mol
LogP0.14
Rot. Bonds3

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

(4aS,7aS)-3-benzyl-5-methylsulfonyl-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione (PubChem CID 163121375) has the molecular formula C14H17N3O4S and a molecular weight of 323.37 g/mol. Its IUPAC name is (4aS,7aS)-3-benzyl-5-methylsulfonyl-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name(4aS,7aS)-3-benzyl-5-methylsulfonyl-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione
PubChem CID163121375
Molecular FormulaC14H17N3O4S
Molecular Weight323.37 g/mol
Exact Mass323.09
IUPAC Name(4aS,7aS)-3-benzyl-5-methylsulfonyl-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione
SMILESCS(=O)(=O)N1CC[C@@H]2NC(=O)N(Cc3ccccc3)C(=O)[C@H]21
InChIInChI=1S/C14H17N3O4S/c1-22(20,21)17-8-7-11-12(17)13(18)16(14(19)15-11)9-10-5-3-2-4-6-10/h2-6,11-12H,7-9H2,1H3,(H,15,19)/t11-,12-/m0/s1
InChIKeyBQLGVBFUXNYNQR-RYUDHWBXSA-N
XLogP0.14
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.37
LogP ≤ 50.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

(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
CID 11867604
(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-(4-tert-butylbenzoyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 163128512
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,7aR)-5-(4-methylphenyl)sulfonyl-3-phenyl-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 11884496
(1S,5S)-3-benzyl-8-methyl-3,8-diazabicyclo[3.2.1]octane-2,4-dione
CID 98056412
3-benzyl-5-cyclobutylimidazolidine-2,4-dione
CID 130900496
1-benzylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one
CID 131652548
4-benzyl-2-methyl-1-methylsulfonylpiperazine
CID 72691051
(5S)-3-[(4-tert-butylphenyl)methyl]-5-(2-phenylethyl)imidazolidine-2,4-dione
CID 7917027
3-benzyl-5-prop-2-ynylimidazolidine-2,4-dione
CID 106509603
3-benzyl-5-methyl-7-(morpholine-4-carbonyl)-4a,7a-dihydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 74753924

Frequently Asked Questions

What is the IUPAC name of (4aS,7aS)-3-benzyl-5-methylsulfonyl-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of (4aS,7aS)-3-benzyl-5-methylsulfonyl-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione (CID 163121375) is (4aS,7aS)-3-benzyl-5-methylsulfonyl-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-methylsulfonyl-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for (4aS,7aS)-3-benzyl-5-methylsulfonyl-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione is CS(=O)(=O)N1CC[C@@H]2NC(=O)N(Cc3ccccc3)C(=O)[C@H]21.
What is the InChIKey of (4aS,7aS)-3-benzyl-5-methylsulfonyl-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione?
The InChIKey is BQLGVBFUXNYNQR-RYUDHWBXSA-N. The full InChI is InChI=1S/C14H17N3O4S/c1-22(20,21)17-8-7-11-12(17)13(18)16(14(19)15-11)9-10-5-3-2-4-6-10/h2-6,11-12H,7-9H2,1H3,(H,15,19)/t11-,12-/m0/s1.
What are the key properties of (4aS,7aS)-3-benzyl-5-methylsulfonyl-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione?
(4aS,7aS)-3-benzyl-5-methylsulfonyl-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione has a molecular weight of 323.37 g/mol, XLogP of 0.14, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aS)-3-benzyl-5-methylsulfonyl-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 163121375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).