3-[[2-(benzhydrylideneamino)-3-fluoro-4-pyridinyl]methyl]-5-fluoro-4-methyl-7-pyrimidin-2-yloxychromen-2-one

C33H22F2N4O3 — CID 176746993

IUPAC3-[[2-(benzhydrylideneamino)-3-fluoro-4-pyridinyl]methyl]-5-fluoro-4-methyl-7-pyrimidin-2-yloxychromen-2-one
SMILESCc1c(Cc2ccnc(N=C(c3ccccc3)c3ccccc3)c2F)c(=O)oc2cc(Oc3ncccn3)cc(F)c12
InChIInChI=1S/C33H22F2N4O3/c1-20-25(32(40)42-27-19-24(18-26(34)28(20)27)41-33-37-14-8-15-38-33)17-23-13-16-36-31(29(23)35)39-30(21-9-4-2-5-10-21)22-11-6-3-7-12-22/h2-16,18-19H,17H2,1H3
InChIKeySQFLRPYPHLUAAD-UHFFFAOYSA-N
MW560.56 g/mol
LogP7.12
Rot. Bonds7

About 3-[[2-(benzhydrylideneamino)-3-fluoro-4-pyridinyl]methyl]-5-fluoro-4-methyl-7-pyrimidin-2-yloxychromen-2-one

3-[[2-(benzhydrylideneamino)-3-fluoro-4-pyridinyl]methyl]-5-fluoro-4-methyl-7-pyrimidin-2-yloxychromen-2-one (PubChem CID 176746993) has the molecular formula C33H22F2N4O3 and a molecular weight of 560.56 g/mol. Its IUPAC name is 3-[[2-(benzhydrylideneamino)-3-fluoro-4-pyridinyl]methyl]-5-fluoro-4-methyl-7-pyrimidin-2-yloxychromen-2-one.

Molecular Properties

Compound Name3-[[2-(benzhydrylideneamino)-3-fluoro-4-pyridinyl]methyl]-5-fluoro-4-methyl-7-pyrimidin-2-yloxychromen-2-one
PubChem CID176746993
Molecular FormulaC33H22F2N4O3
Molecular Weight560.56 g/mol
Exact Mass560.17
IUPAC Name3-[[2-(benzhydrylideneamino)-3-fluoro-4-pyridinyl]methyl]-5-fluoro-4-methyl-7-pyrimidin-2-yloxychromen-2-one
SMILESCc1c(Cc2ccnc(N=C(c3ccccc3)c3ccccc3)c2F)c(=O)oc2cc(Oc3ncccn3)cc(F)c12
InChIInChI=1S/C33H22F2N4O3/c1-20-25(32(40)42-27-19-24(18-26(34)28(20)27)41-33-37-14-8-15-38-33)17-23-13-16-36-31(29(23)35)39-30(21-9-4-2-5-10-21)22-11-6-3-7-12-22/h2-16,18-19H,17H2,1H3
InChIKeySQFLRPYPHLUAAD-UHFFFAOYSA-N
XLogP7.12
TPSA90.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.56
LogP ≤ 57.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 3-[[2-(benzhydrylideneamino)-3-fluoro-4-pyridinyl]methyl]-5-fluoro-4-methyl-7-pyrimidin-2-yloxychromen-2-one with MolForge

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Launch Full Analysis

Related Compounds

3-[(2-chloro-3-fluoro-4-pyridinyl)methyl]-5-fluoro-4-methyl-7-pyrimidin-2-yloxychromen-2-one
CID 176746998
3-[(3-amino-2-fluorophenyl)methyl]-5-fluoro-4-methyl-7-pyrimidin-2-yloxychromen-2-one
CID 176746991
3-[[3-fluoro-2-(methylaminosulfanylamino)-4-pyridinyl]methyl]-4-methyl-7-pyrimidin-2-yloxychromen-2-one
CID 129259938
3-[[2-(aziridin-2-yl)-3-fluoro-4-pyridinyl]methyl]-4-methyl-7-pyrimidin-2-yloxychromen-2-one
CID 166904519
2-chloro-N-[2-fluoro-3-[(4-methyl-2-oxo-7-pyrimidin-2-yloxychromen-3-yl)methyl]phenyl]acetamide
CID 171506962
3-[[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-4-methyl-7-pyrimidin-2-yloxychromen-2-one
CID 169262667
CID 87181285
CID 87181285
[4-[(4,6-dimethyl-2-oxo-7-pyrimidin-2-yloxychromen-3-yl)methyl]-3-fluoro-2-pyridinyl]-(methylsulfamoyl)azanide
CID 59139201
3-[(2-amino-3-fluoro-4-pyridinyl)methyl]-7-(4-chloropyrimidin-2-yl)oxy-4-methylchromen-2-one
CID 59139132
3-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]-4,6-dimethyl-7-pyrimidin-2-yloxychromen-2-one
CID 24754286
3-[[3-fluoro-2-(methylaminosulfanylamino)-4-pyridinyl]methyl]-7-(5-fluoropyrimidin-2-yl)oxy-4-methylchromen-2-one
CID 143749837
7-[(3-fluoro-2-pyridinyl)oxy]-3-[[3-fluoro-2-(trideuteriomethylsulfamoylamino)-4-pyridinyl]methyl]-4-methylchromen-2-one
CID 169262614

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(benzhydrylideneamino)-3-fluoro-4-pyridinyl]methyl]-5-fluoro-4-methyl-7-pyrimidin-2-yloxychromen-2-one?
The IUPAC name of 3-[[2-(benzhydrylideneamino)-3-fluoro-4-pyridinyl]methyl]-5-fluoro-4-methyl-7-pyrimidin-2-yloxychromen-2-one (CID 176746993) is 3-[[2-(benzhydrylideneamino)-3-fluoro-4-pyridinyl]methyl]-5-fluoro-4-methyl-7-pyrimidin-2-yloxychromen-2-one.
What is the SMILES notation for 3-[[2-(benzhydrylideneamino)-3-fluoro-4-pyridinyl]methyl]-5-fluoro-4-methyl-7-pyrimidin-2-yloxychromen-2-one?
The canonical SMILES for 3-[[2-(benzhydrylideneamino)-3-fluoro-4-pyridinyl]methyl]-5-fluoro-4-methyl-7-pyrimidin-2-yloxychromen-2-one is Cc1c(Cc2ccnc(N=C(c3ccccc3)c3ccccc3)c2F)c(=O)oc2cc(Oc3ncccn3)cc(F)c12.
What is the InChIKey of 3-[[2-(benzhydrylideneamino)-3-fluoro-4-pyridinyl]methyl]-5-fluoro-4-methyl-7-pyrimidin-2-yloxychromen-2-one?
The InChIKey is SQFLRPYPHLUAAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H22F2N4O3/c1-20-25(32(40)42-27-19-24(18-26(34)28(20)27)41-33-37-14-8-15-38-33)17-23-13-16-36-31(29(23)35)39-30(21-9-4-2-5-10-21)22-11-6-3-7-12-22/h2-16,18-19H,17H2,1H3.
What are the key properties of 3-[[2-(benzhydrylideneamino)-3-fluoro-4-pyridinyl]methyl]-5-fluoro-4-methyl-7-pyrimidin-2-yloxychromen-2-one?
3-[[2-(benzhydrylideneamino)-3-fluoro-4-pyridinyl]methyl]-5-fluoro-4-methyl-7-pyrimidin-2-yloxychromen-2-one has a molecular weight of 560.56 g/mol, XLogP of 7.12, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(benzhydrylideneamino)-3-fluoro-4-pyridinyl]methyl]-5-fluoro-4-methyl-7-pyrimidin-2-yloxychromen-2-one is sourced from PubChem (CID 176746993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).