3-[7-anilino-3-(2-fluoro-4-methoxyphenyl)-4-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]benzamide

C27H23FN6O3 — CID 10074627

IUPAC3-[7-anilino-3-(2-fluoro-4-methoxyphenyl)-4-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]benzamide
SMILESCOc1ccc(N2C(=O)N(c3cccc(C(N)=O)c3)c3nc(Nc4ccccc4)ncc3C2C)c(F)c1
InChIInChI=1S/C27H23FN6O3/c1-16-21-15-30-26(31-18-8-4-3-5-9-18)32-25(21)34(19-10-6-7-17(13-19)24(29)35)27(36)33(16)23-12-11-20(37-2)14-22(23)28/h3-16H,1-2H3,(H2,29,35)(H,30,31,32)
InChIKeyNTWIKDWBDHUPEC-UHFFFAOYSA-N
MW498.52 g/mol
LogP5.31
Rot. Bonds6

About 3-[7-anilino-3-(2-fluoro-4-methoxyphenyl)-4-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]benzamide

3-[7-anilino-3-(2-fluoro-4-methoxyphenyl)-4-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]benzamide (PubChem CID 10074627) has the molecular formula C27H23FN6O3 and a molecular weight of 498.52 g/mol. Its IUPAC name is 3-[7-anilino-3-(2-fluoro-4-methoxyphenyl)-4-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]benzamide.

Molecular Properties

Compound Name3-[7-anilino-3-(2-fluoro-4-methoxyphenyl)-4-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]benzamide
PubChem CID10074627
Molecular FormulaC27H23FN6O3
Molecular Weight498.52 g/mol
Exact Mass498.18
IUPAC Name3-[7-anilino-3-(2-fluoro-4-methoxyphenyl)-4-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]benzamide
SMILESCOc1ccc(N2C(=O)N(c3cccc(C(N)=O)c3)c3nc(Nc4ccccc4)ncc3C2C)c(F)c1
InChIInChI=1S/C27H23FN6O3/c1-16-21-15-30-26(31-18-8-4-3-5-9-18)32-25(21)34(19-10-6-7-17(13-19)24(29)35)27(36)33(16)23-12-11-20(37-2)14-22(23)28/h3-16H,1-2H3,(H2,29,35)(H,30,31,32)
InChIKeyNTWIKDWBDHUPEC-UHFFFAOYSA-N
XLogP5.31
TPSA113.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.52
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[7-anilino-3-(2-fluoro-4-methoxyphenyl)-4-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]benzamide?
The IUPAC name of 3-[7-anilino-3-(2-fluoro-4-methoxyphenyl)-4-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]benzamide (CID 10074627) is 3-[7-anilino-3-(2-fluoro-4-methoxyphenyl)-4-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]benzamide.
What is the SMILES notation for 3-[7-anilino-3-(2-fluoro-4-methoxyphenyl)-4-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]benzamide?
The canonical SMILES for 3-[7-anilino-3-(2-fluoro-4-methoxyphenyl)-4-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]benzamide is COc1ccc(N2C(=O)N(c3cccc(C(N)=O)c3)c3nc(Nc4ccccc4)ncc3C2C)c(F)c1.
What is the InChIKey of 3-[7-anilino-3-(2-fluoro-4-methoxyphenyl)-4-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]benzamide?
The InChIKey is NTWIKDWBDHUPEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN6O3/c1-16-21-15-30-26(31-18-8-4-3-5-9-18)32-25(21)34(19-10-6-7-17(13-19)24(29)35)27(36)33(16)23-12-11-20(37-2)14-22(23)28/h3-16H,1-2H3,(H2,29,35)(H,30,31,32).
What are the key properties of 3-[7-anilino-3-(2-fluoro-4-methoxyphenyl)-4-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]benzamide?
3-[7-anilino-3-(2-fluoro-4-methoxyphenyl)-4-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]benzamide has a molecular weight of 498.52 g/mol, XLogP of 5.31, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-anilino-3-(2-fluoro-4-methoxyphenyl)-4-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]benzamide is sourced from PubChem (CID 10074627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).