2-[1-(5-fluorocyclohepta-1,4,6-trien-1-yl)ethenylamino]-6-[(3-hydroxyanilino)methyl]-3-methylpyrimidin-4-one

C21H21FN4O2 — CID 143995135

IUPAC2-[1-(5-fluorocyclohepta-1,4,6-trien-1-yl)ethenylamino]-6-[(3-hydroxyanilino)methyl]-3-methylpyrimidin-4-one
SMILESC=C(Nc1nc(CNc2cccc(O)c2)cc(=O)n1C)C1=CCC=C(F)C=C1
InChIInChI=1S/C21H21FN4O2/c1-14(15-5-3-6-16(22)10-9-15)24-21-25-18(12-20(28)26(21)2)13-23-17-7-4-8-19(27)11-17/h4-12,23,27H,1,3,13H2,2H3,(H,24,25)
InChIKeyYBIIPGHUDLAANL-UHFFFAOYSA-N
MW380.42 g/mol
LogP3.76
Rot. Bonds6

About 2-[1-(5-fluorocyclohepta-1,4,6-trien-1-yl)ethenylamino]-6-[(3-hydroxyanilino)methyl]-3-methylpyrimidin-4-one

2-[1-(5-fluorocyclohepta-1,4,6-trien-1-yl)ethenylamino]-6-[(3-hydroxyanilino)methyl]-3-methylpyrimidin-4-one (PubChem CID 143995135) has the molecular formula C21H21FN4O2 and a molecular weight of 380.42 g/mol. Its IUPAC name is 2-[1-(5-fluorocyclohepta-1,4,6-trien-1-yl)ethenylamino]-6-[(3-hydroxyanilino)methyl]-3-methylpyrimidin-4-one.

Molecular Properties

Compound Name2-[1-(5-fluorocyclohepta-1,4,6-trien-1-yl)ethenylamino]-6-[(3-hydroxyanilino)methyl]-3-methylpyrimidin-4-one
PubChem CID143995135
Molecular FormulaC21H21FN4O2
Molecular Weight380.42 g/mol
Exact Mass380.16
IUPAC Name2-[1-(5-fluorocyclohepta-1,4,6-trien-1-yl)ethenylamino]-6-[(3-hydroxyanilino)methyl]-3-methylpyrimidin-4-one
SMILESC=C(Nc1nc(CNc2cccc(O)c2)cc(=O)n1C)C1=CCC=C(F)C=C1
InChIInChI=1S/C21H21FN4O2/c1-14(15-5-3-6-16(22)10-9-15)24-21-25-18(12-20(28)26(21)2)13-23-17-7-4-8-19(27)11-17/h4-12,23,27H,1,3,13H2,2H3,(H,24,25)
InChIKeyYBIIPGHUDLAANL-UHFFFAOYSA-N
XLogP3.76
TPSA79.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.42
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(5-fluorocyclohepta-1,4,6-trien-1-yl)ethenylamino]-6-[(3-hydroxyanilino)methyl]-3-methylpyrimidin-4-one?
The IUPAC name of 2-[1-(5-fluorocyclohepta-1,4,6-trien-1-yl)ethenylamino]-6-[(3-hydroxyanilino)methyl]-3-methylpyrimidin-4-one (CID 143995135) is 2-[1-(5-fluorocyclohepta-1,4,6-trien-1-yl)ethenylamino]-6-[(3-hydroxyanilino)methyl]-3-methylpyrimidin-4-one.
What is the SMILES notation for 2-[1-(5-fluorocyclohepta-1,4,6-trien-1-yl)ethenylamino]-6-[(3-hydroxyanilino)methyl]-3-methylpyrimidin-4-one?
The canonical SMILES for 2-[1-(5-fluorocyclohepta-1,4,6-trien-1-yl)ethenylamino]-6-[(3-hydroxyanilino)methyl]-3-methylpyrimidin-4-one is C=C(Nc1nc(CNc2cccc(O)c2)cc(=O)n1C)C1=CCC=C(F)C=C1.
What is the InChIKey of 2-[1-(5-fluorocyclohepta-1,4,6-trien-1-yl)ethenylamino]-6-[(3-hydroxyanilino)methyl]-3-methylpyrimidin-4-one?
The InChIKey is YBIIPGHUDLAANL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O2/c1-14(15-5-3-6-16(22)10-9-15)24-21-25-18(12-20(28)26(21)2)13-23-17-7-4-8-19(27)11-17/h4-12,23,27H,1,3,13H2,2H3,(H,24,25).
What are the key properties of 2-[1-(5-fluorocyclohepta-1,4,6-trien-1-yl)ethenylamino]-6-[(3-hydroxyanilino)methyl]-3-methylpyrimidin-4-one?
2-[1-(5-fluorocyclohepta-1,4,6-trien-1-yl)ethenylamino]-6-[(3-hydroxyanilino)methyl]-3-methylpyrimidin-4-one has a molecular weight of 380.42 g/mol, XLogP of 3.76, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(5-fluorocyclohepta-1,4,6-trien-1-yl)ethenylamino]-6-[(3-hydroxyanilino)methyl]-3-methylpyrimidin-4-one is sourced from PubChem (CID 143995135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).