6-[3-(1-fluoroethenyl)pent-3-en-2-ylamino]-3-propan-2-yl-1H-pyrimidine-2,4-dione

C14H20FN3O2 — CID 123139728

IUPAC6-[3-(1-fluoroethenyl)pent-3-en-2-ylamino]-3-propan-2-yl-1H-pyrimidine-2,4-dione
SMILESC=C(F)C(=CC)C(C)Nc1cc(=O)n(C(C)C)c(=O)[nH]1
InChIInChI=1S/C14H20FN3O2/c1-6-11(9(4)15)10(5)16-12-7-13(19)18(8(2)3)14(20)17-12/h6-8,10,16H,4H2,1-3,5H3,(H,17,20)
InChIKeyMBXUUMLZKAIDAV-UHFFFAOYSA-N
MW281.33 g/mol
LogP2.35
Rot. Bonds5

About 6-[3-(1-fluoroethenyl)pent-3-en-2-ylamino]-3-propan-2-yl-1H-pyrimidine-2,4-dione

6-[3-(1-fluoroethenyl)pent-3-en-2-ylamino]-3-propan-2-yl-1H-pyrimidine-2,4-dione (PubChem CID 123139728) has the molecular formula C14H20FN3O2 and a molecular weight of 281.33 g/mol. Its IUPAC name is 6-[3-(1-fluoroethenyl)pent-3-en-2-ylamino]-3-propan-2-yl-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-[3-(1-fluoroethenyl)pent-3-en-2-ylamino]-3-propan-2-yl-1H-pyrimidine-2,4-dione
PubChem CID123139728
Molecular FormulaC14H20FN3O2
Molecular Weight281.33 g/mol
Exact Mass281.15
IUPAC Name6-[3-(1-fluoroethenyl)pent-3-en-2-ylamino]-3-propan-2-yl-1H-pyrimidine-2,4-dione
SMILESC=C(F)C(=CC)C(C)Nc1cc(=O)n(C(C)C)c(=O)[nH]1
InChIInChI=1S/C14H20FN3O2/c1-6-11(9(4)15)10(5)16-12-7-13(19)18(8(2)3)14(20)17-12/h6-8,10,16H,4H2,1-3,5H3,(H,17,20)
InChIKeyMBXUUMLZKAIDAV-UHFFFAOYSA-N
XLogP2.35
TPSA66.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[3-(1-fluoroethenyl)pent-3-en-2-ylamino]-3-propan-2-yl-1H-pyrimidine-2,4-dione?
The IUPAC name of 6-[3-(1-fluoroethenyl)pent-3-en-2-ylamino]-3-propan-2-yl-1H-pyrimidine-2,4-dione (CID 123139728) is 6-[3-(1-fluoroethenyl)pent-3-en-2-ylamino]-3-propan-2-yl-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 6-[3-(1-fluoroethenyl)pent-3-en-2-ylamino]-3-propan-2-yl-1H-pyrimidine-2,4-dione?
The canonical SMILES for 6-[3-(1-fluoroethenyl)pent-3-en-2-ylamino]-3-propan-2-yl-1H-pyrimidine-2,4-dione is C=C(F)C(=CC)C(C)Nc1cc(=O)n(C(C)C)c(=O)[nH]1.
What is the InChIKey of 6-[3-(1-fluoroethenyl)pent-3-en-2-ylamino]-3-propan-2-yl-1H-pyrimidine-2,4-dione?
The InChIKey is MBXUUMLZKAIDAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FN3O2/c1-6-11(9(4)15)10(5)16-12-7-13(19)18(8(2)3)14(20)17-12/h6-8,10,16H,4H2,1-3,5H3,(H,17,20).
What are the key properties of 6-[3-(1-fluoroethenyl)pent-3-en-2-ylamino]-3-propan-2-yl-1H-pyrimidine-2,4-dione?
6-[3-(1-fluoroethenyl)pent-3-en-2-ylamino]-3-propan-2-yl-1H-pyrimidine-2,4-dione has a molecular weight of 281.33 g/mol, XLogP of 2.35, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(1-fluoroethenyl)pent-3-en-2-ylamino]-3-propan-2-yl-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 123139728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).