6-fluoro-5-[4-[(8-fluoro-2,4-dioxo-1H-quinazolin-7-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide

C20H20F2N6O3 — CID 170981497

IUPAC6-fluoro-5-[4-[(8-fluoro-2,4-dioxo-1H-quinazolin-7-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1ccc(N2CCN(Cc3ccc4c(=O)[nH]c(=O)[nH]c4c3F)CC2)c(F)n1
InChIInChI=1S/C20H20F2N6O3/c1-23-19(30)13-4-5-14(17(22)24-13)28-8-6-27(7-9-28)10-11-2-3-12-16(15(11)21)25-20(31)26-18(12)29/h2-5H,6-10H2,1H3,(H,23,30)(H2,25,26,29,31)
InChIKeySOISJHKLPBYUEU-UHFFFAOYSA-N
MW430.42 g/mol
LogP0.57
Rot. Bonds4

About 6-fluoro-5-[4-[(8-fluoro-2,4-dioxo-1H-quinazolin-7-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide

6-fluoro-5-[4-[(8-fluoro-2,4-dioxo-1H-quinazolin-7-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide (PubChem CID 170981497) has the molecular formula C20H20F2N6O3 and a molecular weight of 430.42 g/mol. Its IUPAC name is 6-fluoro-5-[4-[(8-fluoro-2,4-dioxo-1H-quinazolin-7-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name6-fluoro-5-[4-[(8-fluoro-2,4-dioxo-1H-quinazolin-7-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide
PubChem CID170981497
Molecular FormulaC20H20F2N6O3
Molecular Weight430.42 g/mol
Exact Mass430.16
IUPAC Name6-fluoro-5-[4-[(8-fluoro-2,4-dioxo-1H-quinazolin-7-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1ccc(N2CCN(Cc3ccc4c(=O)[nH]c(=O)[nH]c4c3F)CC2)c(F)n1
InChIInChI=1S/C20H20F2N6O3/c1-23-19(30)13-4-5-14(17(22)24-13)28-8-6-27(7-9-28)10-11-2-3-12-16(15(11)21)25-20(31)26-18(12)29/h2-5H,6-10H2,1H3,(H,23,30)(H2,25,26,29,31)
InChIKeySOISJHKLPBYUEU-UHFFFAOYSA-N
XLogP0.57
TPSA114.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.42
LogP ≤ 50.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-5-[4-[(8-fluoro-2,4-dioxo-1H-quinazolin-7-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide?
The IUPAC name of 6-fluoro-5-[4-[(8-fluoro-2,4-dioxo-1H-quinazolin-7-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide (CID 170981497) is 6-fluoro-5-[4-[(8-fluoro-2,4-dioxo-1H-quinazolin-7-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide.
What is the SMILES notation for 6-fluoro-5-[4-[(8-fluoro-2,4-dioxo-1H-quinazolin-7-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide?
The canonical SMILES for 6-fluoro-5-[4-[(8-fluoro-2,4-dioxo-1H-quinazolin-7-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide is CNC(=O)c1ccc(N2CCN(Cc3ccc4c(=O)[nH]c(=O)[nH]c4c3F)CC2)c(F)n1.
What is the InChIKey of 6-fluoro-5-[4-[(8-fluoro-2,4-dioxo-1H-quinazolin-7-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide?
The InChIKey is SOISJHKLPBYUEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2N6O3/c1-23-19(30)13-4-5-14(17(22)24-13)28-8-6-27(7-9-28)10-11-2-3-12-16(15(11)21)25-20(31)26-18(12)29/h2-5H,6-10H2,1H3,(H,23,30)(H2,25,26,29,31).
What are the key properties of 6-fluoro-5-[4-[(8-fluoro-2,4-dioxo-1H-quinazolin-7-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide?
6-fluoro-5-[4-[(8-fluoro-2,4-dioxo-1H-quinazolin-7-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide has a molecular weight of 430.42 g/mol, XLogP of 0.57, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-5-[4-[(8-fluoro-2,4-dioxo-1H-quinazolin-7-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 170981497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).