(4-chloro-2-fluorophenyl)-[4-hydroxy-3-[2-(methylamino)pyrimidin-4-yl]phenyl]methanone

C18H13ClFN3O2 — CID 135433975

IUPAC(4-chloro-2-fluorophenyl)-[4-hydroxy-3-[2-(methylamino)pyrimidin-4-yl]phenyl]methanone
SMILESCNc1nccc(-c2cc(C(=O)c3ccc(Cl)cc3F)ccc2O)n1
InChIInChI=1S/C18H13ClFN3O2/c1-21-18-22-7-6-15(23-18)13-8-10(2-5-16(13)24)17(25)12-4-3-11(19)9-14(12)20/h2-9,24H,1H3,(H,21,22,23)
InChIKeyNIPAXKXXMDAHQA-UHFFFAOYSA-N
MW357.77 g/mol
LogP3.91
Rot. Bonds4

About (4-chloro-2-fluorophenyl)-[4-hydroxy-3-[2-(methylamino)pyrimidin-4-yl]phenyl]methanone

(4-chloro-2-fluorophenyl)-[4-hydroxy-3-[2-(methylamino)pyrimidin-4-yl]phenyl]methanone (PubChem CID 135433975) has the molecular formula C18H13ClFN3O2 and a molecular weight of 357.77 g/mol. Its IUPAC name is (4-chloro-2-fluorophenyl)-[4-hydroxy-3-[2-(methylamino)pyrimidin-4-yl]phenyl]methanone.

Molecular Properties

Compound Name(4-chloro-2-fluorophenyl)-[4-hydroxy-3-[2-(methylamino)pyrimidin-4-yl]phenyl]methanone
PubChem CID135433975
Molecular FormulaC18H13ClFN3O2
Molecular Weight357.77 g/mol
Exact Mass357.07
IUPAC Name(4-chloro-2-fluorophenyl)-[4-hydroxy-3-[2-(methylamino)pyrimidin-4-yl]phenyl]methanone
SMILESCNc1nccc(-c2cc(C(=O)c3ccc(Cl)cc3F)ccc2O)n1
InChIInChI=1S/C18H13ClFN3O2/c1-21-18-22-7-6-15(23-18)13-8-10(2-5-16(13)24)17(25)12-4-3-11(19)9-14(12)20/h2-9,24H,1H3,(H,21,22,23)
InChIKeyNIPAXKXXMDAHQA-UHFFFAOYSA-N
XLogP3.91
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.77
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(4-Chloro-2-fluorophenyl)-hydroxy-pyrimidin-5-ylmethyl]benzamide
CID 56682511
4-chloro-2-hydroxy-N-(4-methylpyrimidin-2-yl)benzamide
CID 6481030
2-[5-(5-Chloro-2-hydroxybenzoyl)pyrimidin-2-yl]-1-(4-fluorophenyl)guanidine
CID 168297258
1-(3,5-Dichlorophenyl)-2-[5-(2-hydroxybenzoyl)pyrimidin-2-yl]guanidine
CID 16247050
3-[2-[[1-(3-Fluoro-2-pyridinyl)cyclobutyl]methylamino]pyrimidin-5-yl]-4-hydroxybenzamide
CID 67454467
3-[2-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyrimidin-5-yl]-4-hydroxy-N-methylbenzamide
CID 67458257
3-[2-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyrimidin-5-yl]-4-hydroxy-N-methylbenzamide
CID 68232827
3-[2-[[(2R,4R)-4-fluoro-2-(3-fluoro-2-pyridinyl)-2-methylpentyl]amino]pyrimidin-5-yl]-4-hydroxy-N-methylbenzamide
CID 68232833
1-[3-[2-[[3-Fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyrimidin-5-yl]-4-hydroxyphenyl]ethanone
CID 123232433
[3-[2-Amino-6-(aziridin-1-yl)pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone
CID 135401115
[3-[2-Amino-6-(1-methylpiperidin-4-yl)pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone
CID 135404957
[3-(2-Aminopyrimidin-4-yl)-4-hydroxyphenyl]-(2-fluorophenyl)methanone
CID 135412826

Frequently Asked Questions

What is the IUPAC name of (4-chloro-2-fluorophenyl)-[4-hydroxy-3-[2-(methylamino)pyrimidin-4-yl]phenyl]methanone?
The IUPAC name of (4-chloro-2-fluorophenyl)-[4-hydroxy-3-[2-(methylamino)pyrimidin-4-yl]phenyl]methanone (CID 135433975) is (4-chloro-2-fluorophenyl)-[4-hydroxy-3-[2-(methylamino)pyrimidin-4-yl]phenyl]methanone.
What is the SMILES notation for (4-chloro-2-fluorophenyl)-[4-hydroxy-3-[2-(methylamino)pyrimidin-4-yl]phenyl]methanone?
The canonical SMILES for (4-chloro-2-fluorophenyl)-[4-hydroxy-3-[2-(methylamino)pyrimidin-4-yl]phenyl]methanone is CNc1nccc(-c2cc(C(=O)c3ccc(Cl)cc3F)ccc2O)n1.
What is the InChIKey of (4-chloro-2-fluorophenyl)-[4-hydroxy-3-[2-(methylamino)pyrimidin-4-yl]phenyl]methanone?
The InChIKey is NIPAXKXXMDAHQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClFN3O2/c1-21-18-22-7-6-15(23-18)13-8-10(2-5-16(13)24)17(25)12-4-3-11(19)9-14(12)20/h2-9,24H,1H3,(H,21,22,23).
What are the key properties of (4-chloro-2-fluorophenyl)-[4-hydroxy-3-[2-(methylamino)pyrimidin-4-yl]phenyl]methanone?
(4-chloro-2-fluorophenyl)-[4-hydroxy-3-[2-(methylamino)pyrimidin-4-yl]phenyl]methanone has a molecular weight of 357.77 g/mol, XLogP of 3.91, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-2-fluorophenyl)-[4-hydroxy-3-[2-(methylamino)pyrimidin-4-yl]phenyl]methanone is sourced from PubChem (CID 135433975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).