N-(1,3-dimethyl-2,4,7-trioxopyrano[2,3-d]pyrimidin-6-yl)-2-fluorobenzamide

C16H12FN3O5 — CID 1276767

IUPACN-(1,3-dimethyl-2,4,7-trioxopyrano[2,3-d]pyrimidin-6-yl)-2-fluorobenzamide
SMILESCn1c(=O)c2cc(NC(=O)c3ccccc3F)c(=O)oc2n(C)c1=O
InChIInChI=1S/C16H12FN3O5/c1-19-13(22)9-7-11(15(23)25-14(9)20(2)16(19)24)18-12(21)8-5-3-4-6-10(8)17/h3-7H,1-2H3,(H,18,21)
InChIKeyCXBVOVPGMNNNBY-UHFFFAOYSA-N
MW345.29 g/mol
LogP0.58
Rot. Bonds2

About N-(1,3-dimethyl-2,4,7-trioxopyrano[2,3-d]pyrimidin-6-yl)-2-fluorobenzamide

N-(1,3-dimethyl-2,4,7-trioxopyrano[2,3-d]pyrimidin-6-yl)-2-fluorobenzamide (PubChem CID 1276767) has the molecular formula C16H12FN3O5 and a molecular weight of 345.29 g/mol. Its IUPAC name is N-(1,3-dimethyl-2,4,7-trioxopyrano[2,3-d]pyrimidin-6-yl)-2-fluorobenzamide.

Molecular Properties

Compound NameN-(1,3-dimethyl-2,4,7-trioxopyrano[2,3-d]pyrimidin-6-yl)-2-fluorobenzamide
PubChem CID1276767
Molecular FormulaC16H12FN3O5
Molecular Weight345.29 g/mol
Exact Mass345.08
IUPAC NameN-(1,3-dimethyl-2,4,7-trioxopyrano[2,3-d]pyrimidin-6-yl)-2-fluorobenzamide
SMILESCn1c(=O)c2cc(NC(=O)c3ccccc3F)c(=O)oc2n(C)c1=O
InChIInChI=1S/C16H12FN3O5/c1-19-13(22)9-7-11(15(23)25-14(9)20(2)16(19)24)18-12(21)8-5-3-4-6-10(8)17/h3-7H,1-2H3,(H,18,21)
InChIKeyCXBVOVPGMNNNBY-UHFFFAOYSA-N
XLogP0.58
TPSA103.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.29
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-dimethyl-2,4,7-trioxopyrano[2,3-d]pyrimidin-6-yl)-2-fluorobenzamide?
The IUPAC name of N-(1,3-dimethyl-2,4,7-trioxopyrano[2,3-d]pyrimidin-6-yl)-2-fluorobenzamide (CID 1276767) is N-(1,3-dimethyl-2,4,7-trioxopyrano[2,3-d]pyrimidin-6-yl)-2-fluorobenzamide.
What is the SMILES notation for N-(1,3-dimethyl-2,4,7-trioxopyrano[2,3-d]pyrimidin-6-yl)-2-fluorobenzamide?
The canonical SMILES for N-(1,3-dimethyl-2,4,7-trioxopyrano[2,3-d]pyrimidin-6-yl)-2-fluorobenzamide is Cn1c(=O)c2cc(NC(=O)c3ccccc3F)c(=O)oc2n(C)c1=O.
What is the InChIKey of N-(1,3-dimethyl-2,4,7-trioxopyrano[2,3-d]pyrimidin-6-yl)-2-fluorobenzamide?
The InChIKey is CXBVOVPGMNNNBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FN3O5/c1-19-13(22)9-7-11(15(23)25-14(9)20(2)16(19)24)18-12(21)8-5-3-4-6-10(8)17/h3-7H,1-2H3,(H,18,21).
What are the key properties of N-(1,3-dimethyl-2,4,7-trioxopyrano[2,3-d]pyrimidin-6-yl)-2-fluorobenzamide?
N-(1,3-dimethyl-2,4,7-trioxopyrano[2,3-d]pyrimidin-6-yl)-2-fluorobenzamide has a molecular weight of 345.29 g/mol, XLogP of 0.58, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-dimethyl-2,4,7-trioxopyrano[2,3-d]pyrimidin-6-yl)-2-fluorobenzamide is sourced from PubChem (CID 1276767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).