[4-[(4-fluorophenyl)methylamino]-2-(pyridin-2-ylmethoxy)pyrimidin-5-yl]-(3,4,5-trimethoxyphenyl)methanone

C27H25FN4O5 — CID 10229016

IUPAC[4-[(4-fluorophenyl)methylamino]-2-(pyridin-2-ylmethoxy)pyrimidin-5-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)c2cnc(OCc3ccccn3)nc2NCc2ccc(F)cc2)cc(OC)c1OC
InChIInChI=1S/C27H25FN4O5/c1-34-22-12-18(13-23(35-2)25(22)36-3)24(33)21-15-31-27(37-16-20-6-4-5-11-29-20)32-26(21)30-14-17-7-9-19(28)10-8-17/h4-13,15H,14,16H2,1-3H3,(H,30,31,32)
InChIKeyXLIBYWMCLPZRHO-UHFFFAOYSA-N
MW504.52 g/mol
LogP4.46
Rot. Bonds11

About [4-[(4-fluorophenyl)methylamino]-2-(pyridin-2-ylmethoxy)pyrimidin-5-yl]-(3,4,5-trimethoxyphenyl)methanone

[4-[(4-fluorophenyl)methylamino]-2-(pyridin-2-ylmethoxy)pyrimidin-5-yl]-(3,4,5-trimethoxyphenyl)methanone (PubChem CID 10229016) has the molecular formula C27H25FN4O5 and a molecular weight of 504.52 g/mol. Its IUPAC name is [4-[(4-fluorophenyl)methylamino]-2-(pyridin-2-ylmethoxy)pyrimidin-5-yl]-(3,4,5-trimethoxyphenyl)methanone.

Molecular Properties

Compound Name[4-[(4-fluorophenyl)methylamino]-2-(pyridin-2-ylmethoxy)pyrimidin-5-yl]-(3,4,5-trimethoxyphenyl)methanone
PubChem CID10229016
Molecular FormulaC27H25FN4O5
Molecular Weight504.52 g/mol
Exact Mass504.18
IUPAC Name[4-[(4-fluorophenyl)methylamino]-2-(pyridin-2-ylmethoxy)pyrimidin-5-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)c2cnc(OCc3ccccn3)nc2NCc2ccc(F)cc2)cc(OC)c1OC
InChIInChI=1S/C27H25FN4O5/c1-34-22-12-18(13-23(35-2)25(22)36-3)24(33)21-15-31-27(37-16-20-6-4-5-11-29-20)32-26(21)30-14-17-7-9-19(28)10-8-17/h4-13,15H,14,16H2,1-3H3,(H,30,31,32)
InChIKeyXLIBYWMCLPZRHO-UHFFFAOYSA-N
XLogP4.46
TPSA104.69 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.52
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

[4-(naphthalen-2-ylmethylamino)-2-(pyridin-2-ylmethoxy)pyrimidin-5-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 10143478
[4-(naphthalen-1-ylmethylamino)-2-(pyridin-2-ylmethoxy)pyrimidin-5-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 10302238
N-methyl-2-[[4-(pyridin-2-ylmethoxy)phenyl]methylamino]pyridine-3-carboxamide
CID 71996721
N-[4-pyridin-2-yl-2-(3,4,5-trimethoxybenzoyl)phenyl]acetamide
CID 25066423
2-[(3,4,5-trimethoxyphenoxy)methyl]pyridine
CID 121304269
ethyl 2-[(4-fluorophenyl)methylamino]-4-[(4-methoxyphenyl)methylamino]pyrimidine-5-carboxylate
CID 178100051
2-ethoxy-4-[(4-methoxyphenyl)methylamino]pyrimidine-5-carboxylic acid
CID 178100025
N-[(4-fluorophenyl)methyl]-N'-(pyridin-2-ylmethyl)propanediamide
CID 108946374
(E)-3-[4-(pyridin-2-ylmethoxy)phenyl]-N-[(3,4,5-trimethoxyphenyl)methyl]prop-2-enamide
CID 46575969
3-[(4-fluorophenyl)methylamino]-4-methoxybenzoic acid
CID 17058964
1-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-N-(pyridin-2-ylmethyl)methanamine
CID 4720336
1-(5-fluoro-2-methoxyphenyl)-2-pyridin-2-ylethanone
CID 82769914

Frequently Asked Questions

What is the IUPAC name of [4-[(4-fluorophenyl)methylamino]-2-(pyridin-2-ylmethoxy)pyrimidin-5-yl]-(3,4,5-trimethoxyphenyl)methanone?
The IUPAC name of [4-[(4-fluorophenyl)methylamino]-2-(pyridin-2-ylmethoxy)pyrimidin-5-yl]-(3,4,5-trimethoxyphenyl)methanone (CID 10229016) is [4-[(4-fluorophenyl)methylamino]-2-(pyridin-2-ylmethoxy)pyrimidin-5-yl]-(3,4,5-trimethoxyphenyl)methanone.
What is the SMILES notation for [4-[(4-fluorophenyl)methylamino]-2-(pyridin-2-ylmethoxy)pyrimidin-5-yl]-(3,4,5-trimethoxyphenyl)methanone?
The canonical SMILES for [4-[(4-fluorophenyl)methylamino]-2-(pyridin-2-ylmethoxy)pyrimidin-5-yl]-(3,4,5-trimethoxyphenyl)methanone is COc1cc(C(=O)c2cnc(OCc3ccccn3)nc2NCc2ccc(F)cc2)cc(OC)c1OC.
What is the InChIKey of [4-[(4-fluorophenyl)methylamino]-2-(pyridin-2-ylmethoxy)pyrimidin-5-yl]-(3,4,5-trimethoxyphenyl)methanone?
The InChIKey is XLIBYWMCLPZRHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN4O5/c1-34-22-12-18(13-23(35-2)25(22)36-3)24(33)21-15-31-27(37-16-20-6-4-5-11-29-20)32-26(21)30-14-17-7-9-19(28)10-8-17/h4-13,15H,14,16H2,1-3H3,(H,30,31,32).
What are the key properties of [4-[(4-fluorophenyl)methylamino]-2-(pyridin-2-ylmethoxy)pyrimidin-5-yl]-(3,4,5-trimethoxyphenyl)methanone?
[4-[(4-fluorophenyl)methylamino]-2-(pyridin-2-ylmethoxy)pyrimidin-5-yl]-(3,4,5-trimethoxyphenyl)methanone has a molecular weight of 504.52 g/mol, XLogP of 4.46, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-fluorophenyl)methylamino]-2-(pyridin-2-ylmethoxy)pyrimidin-5-yl]-(3,4,5-trimethoxyphenyl)methanone is sourced from PubChem (CID 10229016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).