5-(3-fluorophenyl)-2-[(propan-2-ylamino)methyl]-1H-pyrimidine-4,6-dione

C14H16FN3O2 — CID 79500784

IUPAC5-(3-fluorophenyl)-2-[(propan-2-ylamino)methyl]-1H-pyrimidine-4,6-dione
SMILESCC(C)NCC1=NC(=O)C(c2cccc(F)c2)C(=O)N1
InChIInChI=1S/C14H16FN3O2/c1-8(2)16-7-11-17-13(19)12(14(20)18-11)9-4-3-5-10(15)6-9/h3-6,8,12,16H,7H2,1-2H3,(H,17,18,19,20)
InChIKeyPESSXORGNVIVCK-UHFFFAOYSA-N
MW277.30 g/mol
LogP0.96
Rot. Bonds4

About 5-(3-fluorophenyl)-2-[(propan-2-ylamino)methyl]-1H-pyrimidine-4,6-dione

5-(3-fluorophenyl)-2-[(propan-2-ylamino)methyl]-1H-pyrimidine-4,6-dione (PubChem CID 79500784) has the molecular formula C14H16FN3O2 and a molecular weight of 277.30 g/mol. Its IUPAC name is 5-(3-fluorophenyl)-2-[(propan-2-ylamino)methyl]-1H-pyrimidine-4,6-dione.

Molecular Properties

Compound Name5-(3-fluorophenyl)-2-[(propan-2-ylamino)methyl]-1H-pyrimidine-4,6-dione
PubChem CID79500784
Molecular FormulaC14H16FN3O2
Molecular Weight277.30 g/mol
Exact Mass277.12
IUPAC Name5-(3-fluorophenyl)-2-[(propan-2-ylamino)methyl]-1H-pyrimidine-4,6-dione
SMILESCC(C)NCC1=NC(=O)C(c2cccc(F)c2)C(=O)N1
InChIInChI=1S/C14H16FN3O2/c1-8(2)16-7-11-17-13(19)12(14(20)18-11)9-4-3-5-10(15)6-9/h3-6,8,12,16H,7H2,1-2H3,(H,17,18,19,20)
InChIKeyPESSXORGNVIVCK-UHFFFAOYSA-N
XLogP0.96
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.30
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(3-fluorophenyl)-2-[(propan-2-ylamino)methyl]-1H-pyrimidine-4,6-dione?
The IUPAC name of 5-(3-fluorophenyl)-2-[(propan-2-ylamino)methyl]-1H-pyrimidine-4,6-dione (CID 79500784) is 5-(3-fluorophenyl)-2-[(propan-2-ylamino)methyl]-1H-pyrimidine-4,6-dione.
What is the SMILES notation for 5-(3-fluorophenyl)-2-[(propan-2-ylamino)methyl]-1H-pyrimidine-4,6-dione?
The canonical SMILES for 5-(3-fluorophenyl)-2-[(propan-2-ylamino)methyl]-1H-pyrimidine-4,6-dione is CC(C)NCC1=NC(=O)C(c2cccc(F)c2)C(=O)N1.
What is the InChIKey of 5-(3-fluorophenyl)-2-[(propan-2-ylamino)methyl]-1H-pyrimidine-4,6-dione?
The InChIKey is PESSXORGNVIVCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN3O2/c1-8(2)16-7-11-17-13(19)12(14(20)18-11)9-4-3-5-10(15)6-9/h3-6,8,12,16H,7H2,1-2H3,(H,17,18,19,20).
What are the key properties of 5-(3-fluorophenyl)-2-[(propan-2-ylamino)methyl]-1H-pyrimidine-4,6-dione?
5-(3-fluorophenyl)-2-[(propan-2-ylamino)methyl]-1H-pyrimidine-4,6-dione has a molecular weight of 277.30 g/mol, XLogP of 0.96, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-fluorophenyl)-2-[(propan-2-ylamino)methyl]-1H-pyrimidine-4,6-dione is sourced from PubChem (CID 79500784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).