3-[(4-fluorophenyl)methyl]-6-[[(1R)-1-pyridin-3-ylbut-3-enyl]amino]-1H-pyrimidine-2,4-dione

C20H19FN4O2 — CID 167781259

IUPAC3-[(4-fluorophenyl)methyl]-6-[[(1R)-1-pyridin-3-ylbut-3-enyl]amino]-1H-pyrimidine-2,4-dione
SMILESC=CC[C@@H](Nc1cc(=O)n(Cc2ccc(F)cc2)c(=O)[nH]1)c1cccnc1
InChIInChI=1S/C20H19FN4O2/c1-2-4-17(15-5-3-10-22-12-15)23-18-11-19(26)25(20(27)24-18)13-14-6-8-16(21)9-7-14/h2-3,5-12,17,23H,1,4,13H2,(H,24,27)/t17-/m1/s1
InChIKeyBEXAKKVAHRXOLH-QGZVFWFLSA-N
MW366.40 g/mol
LogP2.85
Rot. Bonds7

About 3-[(4-fluorophenyl)methyl]-6-[[(1R)-1-pyridin-3-ylbut-3-enyl]amino]-1H-pyrimidine-2,4-dione

3-[(4-fluorophenyl)methyl]-6-[[(1R)-1-pyridin-3-ylbut-3-enyl]amino]-1H-pyrimidine-2,4-dione (PubChem CID 167781259) has the molecular formula C20H19FN4O2 and a molecular weight of 366.40 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methyl]-6-[[(1R)-1-pyridin-3-ylbut-3-enyl]amino]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methyl]-6-[[(1R)-1-pyridin-3-ylbut-3-enyl]amino]-1H-pyrimidine-2,4-dione
PubChem CID167781259
Molecular FormulaC20H19FN4O2
Molecular Weight366.40 g/mol
Exact Mass366.15
IUPAC Name3-[(4-fluorophenyl)methyl]-6-[[(1R)-1-pyridin-3-ylbut-3-enyl]amino]-1H-pyrimidine-2,4-dione
SMILESC=CC[C@@H](Nc1cc(=O)n(Cc2ccc(F)cc2)c(=O)[nH]1)c1cccnc1
InChIInChI=1S/C20H19FN4O2/c1-2-4-17(15-5-3-10-22-12-15)23-18-11-19(26)25(20(27)24-18)13-14-6-8-16(21)9-7-14/h2-3,5-12,17,23H,1,4,13H2,(H,24,27)/t17-/m1/s1
InChIKeyBEXAKKVAHRXOLH-QGZVFWFLSA-N
XLogP2.85
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.40
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methyl]-6-[[(1R)-1-pyridin-3-ylbut-3-enyl]amino]-1H-pyrimidine-2,4-dione?
The IUPAC name of 3-[(4-fluorophenyl)methyl]-6-[[(1R)-1-pyridin-3-ylbut-3-enyl]amino]-1H-pyrimidine-2,4-dione (CID 167781259) is 3-[(4-fluorophenyl)methyl]-6-[[(1R)-1-pyridin-3-ylbut-3-enyl]amino]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 3-[(4-fluorophenyl)methyl]-6-[[(1R)-1-pyridin-3-ylbut-3-enyl]amino]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 3-[(4-fluorophenyl)methyl]-6-[[(1R)-1-pyridin-3-ylbut-3-enyl]amino]-1H-pyrimidine-2,4-dione is C=CC[C@@H](Nc1cc(=O)n(Cc2ccc(F)cc2)c(=O)[nH]1)c1cccnc1.
What is the InChIKey of 3-[(4-fluorophenyl)methyl]-6-[[(1R)-1-pyridin-3-ylbut-3-enyl]amino]-1H-pyrimidine-2,4-dione?
The InChIKey is BEXAKKVAHRXOLH-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H19FN4O2/c1-2-4-17(15-5-3-10-22-12-15)23-18-11-19(26)25(20(27)24-18)13-14-6-8-16(21)9-7-14/h2-3,5-12,17,23H,1,4,13H2,(H,24,27)/t17-/m1/s1.
What are the key properties of 3-[(4-fluorophenyl)methyl]-6-[[(1R)-1-pyridin-3-ylbut-3-enyl]amino]-1H-pyrimidine-2,4-dione?
3-[(4-fluorophenyl)methyl]-6-[[(1R)-1-pyridin-3-ylbut-3-enyl]amino]-1H-pyrimidine-2,4-dione has a molecular weight of 366.40 g/mol, XLogP of 2.85, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methyl]-6-[[(1R)-1-pyridin-3-ylbut-3-enyl]amino]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 167781259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).