[4-[4-(4-fluorophenoxy)phenyl]pyrimidin-2-yl]-[2-(1-methylpyrrolidin-1-ium-1-yl)ethylamino]methanol

C24H28FN4O2+ — CID 123536886

IUPAC[4-[4-(4-fluorophenoxy)phenyl]pyrimidin-2-yl]-[2-(1-methylpyrrolidin-1-ium-1-yl)ethylamino]methanol
SMILESC[N+]1(CCNC(O)c2nccc(-c3ccc(Oc4ccc(F)cc4)cc3)n2)CCCC1
InChIInChI=1S/C24H28FN4O2/c1-29(15-2-3-16-29)17-14-27-24(30)23-26-13-12-22(28-23)18-4-8-20(9-5-18)31-21-10-6-19(25)7-11-21/h4-13,24,27,30H,2-3,14-17H2,1H3/q+1
InChIKeyQIYVGAVUAXNAKC-UHFFFAOYSA-N
MW423.51 g/mol
LogP3.90
Rot. Bonds8

About [4-[4-(4-fluorophenoxy)phenyl]pyrimidin-2-yl]-[2-(1-methylpyrrolidin-1-ium-1-yl)ethylamino]methanol

[4-[4-(4-fluorophenoxy)phenyl]pyrimidin-2-yl]-[2-(1-methylpyrrolidin-1-ium-1-yl)ethylamino]methanol (PubChem CID 123536886) has the molecular formula C24H28FN4O2+ and a molecular weight of 423.51 g/mol. Its IUPAC name is [4-[4-(4-fluorophenoxy)phenyl]pyrimidin-2-yl]-[2-(1-methylpyrrolidin-1-ium-1-yl)ethylamino]methanol.

Molecular Properties

Compound Name[4-[4-(4-fluorophenoxy)phenyl]pyrimidin-2-yl]-[2-(1-methylpyrrolidin-1-ium-1-yl)ethylamino]methanol
PubChem CID123536886
Molecular FormulaC24H28FN4O2+
Molecular Weight423.51 g/mol
Exact Mass423.22
IUPAC Name[4-[4-(4-fluorophenoxy)phenyl]pyrimidin-2-yl]-[2-(1-methylpyrrolidin-1-ium-1-yl)ethylamino]methanol
SMILESC[N+]1(CCNC(O)c2nccc(-c3ccc(Oc4ccc(F)cc4)cc3)n2)CCCC1
InChIInChI=1S/C24H28FN4O2/c1-29(15-2-3-16-29)17-14-27-24(30)23-26-13-12-22(28-23)18-4-8-20(9-5-18)31-21-10-6-19(25)7-11-21/h4-13,24,27,30H,2-3,14-17H2,1H3/q+1
InChIKeyQIYVGAVUAXNAKC-UHFFFAOYSA-N
XLogP3.90
TPSA67.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze [4-[4-(4-fluorophenoxy)phenyl]pyrimidin-2-yl]-[2-(1-methylpyrrolidin-1-ium-1-yl)ethylamino]methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Pacritinib
CID 46216796
2-[4-(4-Fluorophenyl)-5-(2-phenoxypyrimidin-4-yl)imidazol-1-yl]propane-1,3-diol
CID 9931156
(3R,4S)-1-[6-(6-methoxypyridin-3-yl)pyrimidin-4-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine
CID 24180585
(16E)-11-[2-(1-Pyrrolidinyl)ethoxy]-14,19-Dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2,4,6(27),8,10,12(26),16,21,23-decaene
CID 73014199
2,4-Bis anilino pyrimidine deriv. 12
CID 6538995
4-N-[2-(4-fluorophenoxy)ethyl]-2-N-(1-phenylethyl)pyrimidine-2,4-diamine
CID 44393134
2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]-5-methoxy-4-methylpyrazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine
CID 71611179
2-[5-cyclopropyl-1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylpyrazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine
CID 71611462
Cis-3-[8-Amino-1-(4-Phenoxyphenyl)imidazo[1,5-A]pyrazin-3-Yl]cyclobutanol
CID 44539087
US9765058, Example 2-2-10
CID 86580572
2-N-[2-(4-fluorophenoxy)ethyl]-4-N-[(1S)-1-phenylethyl]pyrimidine-2,4-diamine
CID 44393169
3-Fluoropropyl 4-[4-(2-pyridinyl)-2-pyrimidinyl]phenyl ether
CID 4673337

Frequently Asked Questions

What is the IUPAC name of [4-[4-(4-fluorophenoxy)phenyl]pyrimidin-2-yl]-[2-(1-methylpyrrolidin-1-ium-1-yl)ethylamino]methanol?
The IUPAC name of [4-[4-(4-fluorophenoxy)phenyl]pyrimidin-2-yl]-[2-(1-methylpyrrolidin-1-ium-1-yl)ethylamino]methanol (CID 123536886) is [4-[4-(4-fluorophenoxy)phenyl]pyrimidin-2-yl]-[2-(1-methylpyrrolidin-1-ium-1-yl)ethylamino]methanol.
What is the SMILES notation for [4-[4-(4-fluorophenoxy)phenyl]pyrimidin-2-yl]-[2-(1-methylpyrrolidin-1-ium-1-yl)ethylamino]methanol?
The canonical SMILES for [4-[4-(4-fluorophenoxy)phenyl]pyrimidin-2-yl]-[2-(1-methylpyrrolidin-1-ium-1-yl)ethylamino]methanol is C[N+]1(CCNC(O)c2nccc(-c3ccc(Oc4ccc(F)cc4)cc3)n2)CCCC1.
What is the InChIKey of [4-[4-(4-fluorophenoxy)phenyl]pyrimidin-2-yl]-[2-(1-methylpyrrolidin-1-ium-1-yl)ethylamino]methanol?
The InChIKey is QIYVGAVUAXNAKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN4O2/c1-29(15-2-3-16-29)17-14-27-24(30)23-26-13-12-22(28-23)18-4-8-20(9-5-18)31-21-10-6-19(25)7-11-21/h4-13,24,27,30H,2-3,14-17H2,1H3/q+1.
What are the key properties of [4-[4-(4-fluorophenoxy)phenyl]pyrimidin-2-yl]-[2-(1-methylpyrrolidin-1-ium-1-yl)ethylamino]methanol?
[4-[4-(4-fluorophenoxy)phenyl]pyrimidin-2-yl]-[2-(1-methylpyrrolidin-1-ium-1-yl)ethylamino]methanol has a molecular weight of 423.51 g/mol, XLogP of 3.90, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(4-fluorophenoxy)phenyl]pyrimidin-2-yl]-[2-(1-methylpyrrolidin-1-ium-1-yl)ethylamino]methanol is sourced from PubChem (CID 123536886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).