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

C18H15FN4O3 — CID 11886614

IUPAC(4aS,7aR)-3-(4-fluorophenyl)-5-(pyridine-3-carbonyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione
SMILESO=C1N[C@@H]2CCN(C(=O)c3cccnc3)[C@@H]2C(=O)N1c1ccc(F)cc1
InChIInChI=1S/C18H15FN4O3/c19-12-3-5-13(6-4-12)23-17(25)15-14(21-18(23)26)7-9-22(15)16(24)11-2-1-8-20-10-11/h1-6,8,10,14-15H,7,9H2,(H,21,26)/t14-,15+/m1/s1
InChIKeyVNKHGGTVXQHGPZ-CABCVRRESA-N
MW354.34 g/mol
LogP1.56
Rot. Bonds2

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

(4aS,7aR)-3-(4-fluorophenyl)-5-(pyridine-3-carbonyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione (PubChem CID 11886614) has the molecular formula C18H15FN4O3 and a molecular weight of 354.34 g/mol. Its IUPAC name is (4aS,7aR)-3-(4-fluorophenyl)-5-(pyridine-3-carbonyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name(4aS,7aR)-3-(4-fluorophenyl)-5-(pyridine-3-carbonyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione
PubChem CID11886614
Molecular FormulaC18H15FN4O3
Molecular Weight354.34 g/mol
Exact Mass354.11
IUPAC Name(4aS,7aR)-3-(4-fluorophenyl)-5-(pyridine-3-carbonyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione
SMILESO=C1N[C@@H]2CCN(C(=O)c3cccnc3)[C@@H]2C(=O)N1c1ccc(F)cc1
InChIInChI=1S/C18H15FN4O3/c19-12-3-5-13(6-4-12)23-17(25)15-14(21-18(23)26)7-9-22(15)16(24)11-2-1-8-20-10-11/h1-6,8,10,14-15H,7,9H2,(H,21,26)/t14-,15+/m1/s1
InChIKeyVNKHGGTVXQHGPZ-CABCVRRESA-N
XLogP1.56
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.34
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4aS,7aR)-3-(4-fluorophenyl)-5-(pyridine-3-carbonyl)-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)-3-(4-fluorophenyl)-5-(pyridine-3-carbonyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of (4aS,7aR)-3-(4-fluorophenyl)-5-(pyridine-3-carbonyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione (CID 11886614) is (4aS,7aR)-3-(4-fluorophenyl)-5-(pyridine-3-carbonyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione.
What is the SMILES notation for (4aS,7aR)-3-(4-fluorophenyl)-5-(pyridine-3-carbonyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for (4aS,7aR)-3-(4-fluorophenyl)-5-(pyridine-3-carbonyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione is O=C1N[C@@H]2CCN(C(=O)c3cccnc3)[C@@H]2C(=O)N1c1ccc(F)cc1.
What is the InChIKey of (4aS,7aR)-3-(4-fluorophenyl)-5-(pyridine-3-carbonyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione?
The InChIKey is VNKHGGTVXQHGPZ-CABCVRRESA-N. The full InChI is InChI=1S/C18H15FN4O3/c19-12-3-5-13(6-4-12)23-17(25)15-14(21-18(23)26)7-9-22(15)16(24)11-2-1-8-20-10-11/h1-6,8,10,14-15H,7,9H2,(H,21,26)/t14-,15+/m1/s1.
What are the key properties of (4aS,7aR)-3-(4-fluorophenyl)-5-(pyridine-3-carbonyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione?
(4aS,7aR)-3-(4-fluorophenyl)-5-(pyridine-3-carbonyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione has a molecular weight of 354.34 g/mol, XLogP of 1.56, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aR)-3-(4-fluorophenyl)-5-(pyridine-3-carbonyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 11886614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).