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

C16H17N3O3 — CID 7142934

IUPAC(4aS,7aR)-5-(cyclopropanecarbonyl)-3-phenyl-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione
SMILESO=C1N[C@@H]2CCN(C(=O)C3CC3)[C@@H]2C(=O)N1c1ccccc1
InChIInChI=1S/C16H17N3O3/c20-14(10-6-7-10)18-9-8-12-13(18)15(21)19(16(22)17-12)11-4-2-1-3-5-11/h1-5,10,12-13H,6-9H2,(H,17,22)/t12-,13+/m1/s1
InChIKeyNXEPWFZLUQKBNJ-OLZOCXBDSA-N
MW299.33 g/mol
LogP1.12
Rot. Bonds2

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

(4aS,7aR)-5-(cyclopropanecarbonyl)-3-phenyl-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione (PubChem CID 7142934) has the molecular formula C16H17N3O3 and a molecular weight of 299.33 g/mol. Its IUPAC name is (4aS,7aR)-5-(cyclopropanecarbonyl)-3-phenyl-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name(4aS,7aR)-5-(cyclopropanecarbonyl)-3-phenyl-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione
PubChem CID7142934
Molecular FormulaC16H17N3O3
Molecular Weight299.33 g/mol
Exact Mass299.13
IUPAC Name(4aS,7aR)-5-(cyclopropanecarbonyl)-3-phenyl-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione
SMILESO=C1N[C@@H]2CCN(C(=O)C3CC3)[C@@H]2C(=O)N1c1ccccc1
InChIInChI=1S/C16H17N3O3/c20-14(10-6-7-10)18-9-8-12-13(18)15(21)19(16(22)17-12)11-4-2-1-3-5-11/h1-5,10,12-13H,6-9H2,(H,17,22)/t12-,13+/m1/s1
InChIKeyNXEPWFZLUQKBNJ-OLZOCXBDSA-N
XLogP1.12
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Launch Full Analysis

Related Compounds

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1-(1-{(2S)-1-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-1-oxopropan-2-yl}piperidin-4-yl)-1,3-dihydro-2H-benzimidazol-2-one
CID 166451583
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CID 11553971
8-Cyclohexyl-1-phenyl-1,3,8-triaza-spiro[4.5]decan-4-one
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Frequently Asked Questions

What is the IUPAC name of (4aS,7aR)-5-(cyclopropanecarbonyl)-3-phenyl-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of (4aS,7aR)-5-(cyclopropanecarbonyl)-3-phenyl-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione (CID 7142934) is (4aS,7aR)-5-(cyclopropanecarbonyl)-3-phenyl-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione.
What is the SMILES notation for (4aS,7aR)-5-(cyclopropanecarbonyl)-3-phenyl-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for (4aS,7aR)-5-(cyclopropanecarbonyl)-3-phenyl-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione is O=C1N[C@@H]2CCN(C(=O)C3CC3)[C@@H]2C(=O)N1c1ccccc1.
What is the InChIKey of (4aS,7aR)-5-(cyclopropanecarbonyl)-3-phenyl-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione?
The InChIKey is NXEPWFZLUQKBNJ-OLZOCXBDSA-N. The full InChI is InChI=1S/C16H17N3O3/c20-14(10-6-7-10)18-9-8-12-13(18)15(21)19(16(22)17-12)11-4-2-1-3-5-11/h1-5,10,12-13H,6-9H2,(H,17,22)/t12-,13+/m1/s1.
What are the key properties of (4aS,7aR)-5-(cyclopropanecarbonyl)-3-phenyl-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione?
(4aS,7aR)-5-(cyclopropanecarbonyl)-3-phenyl-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione has a molecular weight of 299.33 g/mol, XLogP of 1.12, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aR)-5-(cyclopropanecarbonyl)-3-phenyl-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 7142934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).