1-[6-(3-fluorophenyl)-5,7-dioxo-8H-pyrimido[4,5-d]pyrimidin-2-yl]piperidine-4-carboxamide

C18H17FN6O3 — CID 53333482

IUPAC1-[6-(3-fluorophenyl)-5,7-dioxo-8H-pyrimido[4,5-d]pyrimidin-2-yl]piperidine-4-carboxamide
SMILESNC(=O)C1CCN(c2ncc3c(=O)n(-c4cccc(F)c4)c(=O)[nH]c3n2)CC1
InChIInChI=1S/C18H17FN6O3/c19-11-2-1-3-12(8-11)25-16(27)13-9-21-17(22-15(13)23-18(25)28)24-6-4-10(5-7-24)14(20)26/h1-3,8-10H,4-7H2,(H2,20,26)(H,21,22,23,28)
InChIKeyXQOBITVBSCAOOD-UHFFFAOYSA-N
MW384.37 g/mol
LogP0.31
Rot. Bonds3

About 1-[6-(3-fluorophenyl)-5,7-dioxo-8H-pyrimido[4,5-d]pyrimidin-2-yl]piperidine-4-carboxamide

1-[6-(3-fluorophenyl)-5,7-dioxo-8H-pyrimido[4,5-d]pyrimidin-2-yl]piperidine-4-carboxamide (PubChem CID 53333482) has the molecular formula C18H17FN6O3 and a molecular weight of 384.37 g/mol. Its IUPAC name is 1-[6-(3-fluorophenyl)-5,7-dioxo-8H-pyrimido[4,5-d]pyrimidin-2-yl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[6-(3-fluorophenyl)-5,7-dioxo-8H-pyrimido[4,5-d]pyrimidin-2-yl]piperidine-4-carboxamide
PubChem CID53333482
Molecular FormulaC18H17FN6O3
Molecular Weight384.37 g/mol
Exact Mass384.13
IUPAC Name1-[6-(3-fluorophenyl)-5,7-dioxo-8H-pyrimido[4,5-d]pyrimidin-2-yl]piperidine-4-carboxamide
SMILESNC(=O)C1CCN(c2ncc3c(=O)n(-c4cccc(F)c4)c(=O)[nH]c3n2)CC1
InChIInChI=1S/C18H17FN6O3/c19-11-2-1-3-12(8-11)25-16(27)13-9-21-17(22-15(13)23-18(25)28)24-6-4-10(5-7-24)14(20)26/h1-3,8-10H,4-7H2,(H2,20,26)(H,21,22,23,28)
InChIKeyXQOBITVBSCAOOD-UHFFFAOYSA-N
XLogP0.31
TPSA126.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.37
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(3-fluorophenyl)-5,7-dioxo-8H-pyrimido[4,5-d]pyrimidin-2-yl]piperidine-4-carboxamide?
The IUPAC name of 1-[6-(3-fluorophenyl)-5,7-dioxo-8H-pyrimido[4,5-d]pyrimidin-2-yl]piperidine-4-carboxamide (CID 53333482) is 1-[6-(3-fluorophenyl)-5,7-dioxo-8H-pyrimido[4,5-d]pyrimidin-2-yl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[6-(3-fluorophenyl)-5,7-dioxo-8H-pyrimido[4,5-d]pyrimidin-2-yl]piperidine-4-carboxamide?
The canonical SMILES for 1-[6-(3-fluorophenyl)-5,7-dioxo-8H-pyrimido[4,5-d]pyrimidin-2-yl]piperidine-4-carboxamide is NC(=O)C1CCN(c2ncc3c(=O)n(-c4cccc(F)c4)c(=O)[nH]c3n2)CC1.
What is the InChIKey of 1-[6-(3-fluorophenyl)-5,7-dioxo-8H-pyrimido[4,5-d]pyrimidin-2-yl]piperidine-4-carboxamide?
The InChIKey is XQOBITVBSCAOOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN6O3/c19-11-2-1-3-12(8-11)25-16(27)13-9-21-17(22-15(13)23-18(25)28)24-6-4-10(5-7-24)14(20)26/h1-3,8-10H,4-7H2,(H2,20,26)(H,21,22,23,28).
What are the key properties of 1-[6-(3-fluorophenyl)-5,7-dioxo-8H-pyrimido[4,5-d]pyrimidin-2-yl]piperidine-4-carboxamide?
1-[6-(3-fluorophenyl)-5,7-dioxo-8H-pyrimido[4,5-d]pyrimidin-2-yl]piperidine-4-carboxamide has a molecular weight of 384.37 g/mol, XLogP of 0.31, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(3-fluorophenyl)-5,7-dioxo-8H-pyrimido[4,5-d]pyrimidin-2-yl]piperidine-4-carboxamide is sourced from PubChem (CID 53333482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).