(4-chloro-2-fluoro-5-pyrimidin-2-ylphenyl)-[(2-methyl-4-phenylpyrimidin-5-yl)amino]methanol

C22H17ClFN5O — CID 129075892

IUPAC(4-chloro-2-fluoro-5-pyrimidin-2-ylphenyl)-[(2-methyl-4-phenylpyrimidin-5-yl)amino]methanol
SMILESCc1ncc(NC(O)c2cc(-c3ncccn3)c(Cl)cc2F)c(-c2ccccc2)n1
InChIInChI=1S/C22H17ClFN5O/c1-13-27-12-19(20(28-13)14-6-3-2-4-7-14)29-22(30)16-10-15(17(23)11-18(16)24)21-25-8-5-9-26-21/h2-12,22,29-30H,1H3
InChIKeyNDQDXGZAFMOJFR-UHFFFAOYSA-N
MW421.86 g/mol
LogP4.80
Rot. Bonds5

About (4-chloro-2-fluoro-5-pyrimidin-2-ylphenyl)-[(2-methyl-4-phenylpyrimidin-5-yl)amino]methanol

(4-chloro-2-fluoro-5-pyrimidin-2-ylphenyl)-[(2-methyl-4-phenylpyrimidin-5-yl)amino]methanol (PubChem CID 129075892) has the molecular formula C22H17ClFN5O and a molecular weight of 421.86 g/mol. Its IUPAC name is (4-chloro-2-fluoro-5-pyrimidin-2-ylphenyl)-[(2-methyl-4-phenylpyrimidin-5-yl)amino]methanol.

Molecular Properties

Compound Name(4-chloro-2-fluoro-5-pyrimidin-2-ylphenyl)-[(2-methyl-4-phenylpyrimidin-5-yl)amino]methanol
PubChem CID129075892
Molecular FormulaC22H17ClFN5O
Molecular Weight421.86 g/mol
Exact Mass421.11
IUPAC Name(4-chloro-2-fluoro-5-pyrimidin-2-ylphenyl)-[(2-methyl-4-phenylpyrimidin-5-yl)amino]methanol
SMILESCc1ncc(NC(O)c2cc(-c3ncccn3)c(Cl)cc2F)c(-c2ccccc2)n1
InChIInChI=1S/C22H17ClFN5O/c1-13-27-12-19(20(28-13)14-6-3-2-4-7-14)29-22(30)16-10-15(17(23)11-18(16)24)21-25-8-5-9-26-21/h2-12,22,29-30H,1H3
InChIKeyNDQDXGZAFMOJFR-UHFFFAOYSA-N
XLogP4.80
TPSA83.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.86
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-chloro-2-fluoro-5-pyrimidin-2-ylphenyl)-[(2-methyl-4-phenylpyrimidin-5-yl)amino]methanol?
The IUPAC name of (4-chloro-2-fluoro-5-pyrimidin-2-ylphenyl)-[(2-methyl-4-phenylpyrimidin-5-yl)amino]methanol (CID 129075892) is (4-chloro-2-fluoro-5-pyrimidin-2-ylphenyl)-[(2-methyl-4-phenylpyrimidin-5-yl)amino]methanol.
What is the SMILES notation for (4-chloro-2-fluoro-5-pyrimidin-2-ylphenyl)-[(2-methyl-4-phenylpyrimidin-5-yl)amino]methanol?
The canonical SMILES for (4-chloro-2-fluoro-5-pyrimidin-2-ylphenyl)-[(2-methyl-4-phenylpyrimidin-5-yl)amino]methanol is Cc1ncc(NC(O)c2cc(-c3ncccn3)c(Cl)cc2F)c(-c2ccccc2)n1.
What is the InChIKey of (4-chloro-2-fluoro-5-pyrimidin-2-ylphenyl)-[(2-methyl-4-phenylpyrimidin-5-yl)amino]methanol?
The InChIKey is NDQDXGZAFMOJFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClFN5O/c1-13-27-12-19(20(28-13)14-6-3-2-4-7-14)29-22(30)16-10-15(17(23)11-18(16)24)21-25-8-5-9-26-21/h2-12,22,29-30H,1H3.
What are the key properties of (4-chloro-2-fluoro-5-pyrimidin-2-ylphenyl)-[(2-methyl-4-phenylpyrimidin-5-yl)amino]methanol?
(4-chloro-2-fluoro-5-pyrimidin-2-ylphenyl)-[(2-methyl-4-phenylpyrimidin-5-yl)amino]methanol has a molecular weight of 421.86 g/mol, XLogP of 4.80, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-2-fluoro-5-pyrimidin-2-ylphenyl)-[(2-methyl-4-phenylpyrimidin-5-yl)amino]methanol is sourced from PubChem (CID 129075892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).