6-amino-N-[1-[2-fluoro-1-(4-fluoro-3-hydroxybutan-2-yl)oxyethyl]-2-oxopyrimidin-4-yl]-1,3-benzodioxole-5-carboxamide

C18H20F2N4O6 — CID 144710790

IUPAC6-amino-N-[1-[2-fluoro-1-(4-fluoro-3-hydroxybutan-2-yl)oxyethyl]-2-oxopyrimidin-4-yl]-1,3-benzodioxole-5-carboxamide
SMILESCC(OC(CF)n1ccc(NC(=O)c2cc3c(cc2N)OCO3)nc1=O)C(O)CF
InChIInChI=1S/C18H20F2N4O6/c1-9(12(25)6-19)30-16(7-20)24-3-2-15(23-18(24)27)22-17(26)10-4-13-14(5-11(10)21)29-8-28-13/h2-5,9,12,16,25H,6-8,21H2,1H3,(H,22,23,26,27)
InChIKeyZUIRLAJDNHCMFZ-UHFFFAOYSA-N
MW426.38 g/mol
LogP1.01
Rot. Bonds8

About 6-amino-N-[1-[2-fluoro-1-(4-fluoro-3-hydroxybutan-2-yl)oxyethyl]-2-oxopyrimidin-4-yl]-1,3-benzodioxole-5-carboxamide

6-amino-N-[1-[2-fluoro-1-(4-fluoro-3-hydroxybutan-2-yl)oxyethyl]-2-oxopyrimidin-4-yl]-1,3-benzodioxole-5-carboxamide (PubChem CID 144710790) has the molecular formula C18H20F2N4O6 and a molecular weight of 426.38 g/mol. Its IUPAC name is 6-amino-N-[1-[2-fluoro-1-(4-fluoro-3-hydroxybutan-2-yl)oxyethyl]-2-oxopyrimidin-4-yl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound Name6-amino-N-[1-[2-fluoro-1-(4-fluoro-3-hydroxybutan-2-yl)oxyethyl]-2-oxopyrimidin-4-yl]-1,3-benzodioxole-5-carboxamide
PubChem CID144710790
Molecular FormulaC18H20F2N4O6
Molecular Weight426.38 g/mol
Exact Mass426.14
IUPAC Name6-amino-N-[1-[2-fluoro-1-(4-fluoro-3-hydroxybutan-2-yl)oxyethyl]-2-oxopyrimidin-4-yl]-1,3-benzodioxole-5-carboxamide
SMILESCC(OC(CF)n1ccc(NC(=O)c2cc3c(cc2N)OCO3)nc1=O)C(O)CF
InChIInChI=1S/C18H20F2N4O6/c1-9(12(25)6-19)30-16(7-20)24-3-2-15(23-18(24)27)22-17(26)10-4-13-14(5-11(10)21)29-8-28-13/h2-5,9,12,16,25H,6-8,21H2,1H3,(H,22,23,26,27)
InChIKeyZUIRLAJDNHCMFZ-UHFFFAOYSA-N
XLogP1.01
TPSA137.93 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.38
LogP ≤ 51.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-amino-N-[1-[2-fluoro-1-(4-fluoro-3-hydroxybutan-2-yl)oxyethyl]-2-oxopyrimidin-4-yl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of 6-amino-N-[1-[2-fluoro-1-(4-fluoro-3-hydroxybutan-2-yl)oxyethyl]-2-oxopyrimidin-4-yl]-1,3-benzodioxole-5-carboxamide (CID 144710790) is 6-amino-N-[1-[2-fluoro-1-(4-fluoro-3-hydroxybutan-2-yl)oxyethyl]-2-oxopyrimidin-4-yl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for 6-amino-N-[1-[2-fluoro-1-(4-fluoro-3-hydroxybutan-2-yl)oxyethyl]-2-oxopyrimidin-4-yl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for 6-amino-N-[1-[2-fluoro-1-(4-fluoro-3-hydroxybutan-2-yl)oxyethyl]-2-oxopyrimidin-4-yl]-1,3-benzodioxole-5-carboxamide is CC(OC(CF)n1ccc(NC(=O)c2cc3c(cc2N)OCO3)nc1=O)C(O)CF.
What is the InChIKey of 6-amino-N-[1-[2-fluoro-1-(4-fluoro-3-hydroxybutan-2-yl)oxyethyl]-2-oxopyrimidin-4-yl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is ZUIRLAJDNHCMFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F2N4O6/c1-9(12(25)6-19)30-16(7-20)24-3-2-15(23-18(24)27)22-17(26)10-4-13-14(5-11(10)21)29-8-28-13/h2-5,9,12,16,25H,6-8,21H2,1H3,(H,22,23,26,27).
What are the key properties of 6-amino-N-[1-[2-fluoro-1-(4-fluoro-3-hydroxybutan-2-yl)oxyethyl]-2-oxopyrimidin-4-yl]-1,3-benzodioxole-5-carboxamide?
6-amino-N-[1-[2-fluoro-1-(4-fluoro-3-hydroxybutan-2-yl)oxyethyl]-2-oxopyrimidin-4-yl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 426.38 g/mol, XLogP of 1.01, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-N-[1-[2-fluoro-1-(4-fluoro-3-hydroxybutan-2-yl)oxyethyl]-2-oxopyrimidin-4-yl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 144710790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).