1-(4-chloro-3-fluorophenyl)-2-[[6-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]ethanol

C17H20ClFN4O2 — CID 133411946

IUPAC1-(4-chloro-3-fluorophenyl)-2-[[6-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]ethanol
SMILESOCC1CCCN1c1cc(NCC(O)c2ccc(Cl)c(F)c2)ncn1
InChIInChI=1S/C17H20ClFN4O2/c18-13-4-3-11(6-14(13)19)15(25)8-20-16-7-17(22-10-21-16)23-5-1-2-12(23)9-24/h3-4,6-7,10,12,15,24-25H,1-2,5,8-9H2,(H,20,21,22)
InChIKeyWUMLEQNIOLHJFA-UHFFFAOYSA-N
MW366.82 g/mol
LogP2.38
Rot. Bonds6

About 1-(4-chloro-3-fluorophenyl)-2-[[6-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]ethanol

1-(4-chloro-3-fluorophenyl)-2-[[6-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]ethanol (PubChem CID 133411946) has the molecular formula C17H20ClFN4O2 and a molecular weight of 366.82 g/mol. Its IUPAC name is 1-(4-chloro-3-fluorophenyl)-2-[[6-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]ethanol.

Molecular Properties

Compound Name1-(4-chloro-3-fluorophenyl)-2-[[6-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]ethanol
PubChem CID133411946
Molecular FormulaC17H20ClFN4O2
Molecular Weight366.82 g/mol
Exact Mass366.13
IUPAC Name1-(4-chloro-3-fluorophenyl)-2-[[6-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]ethanol
SMILESOCC1CCCN1c1cc(NCC(O)c2ccc(Cl)c(F)c2)ncn1
InChIInChI=1S/C17H20ClFN4O2/c18-13-4-3-11(6-14(13)19)15(25)8-20-16-7-17(22-10-21-16)23-5-1-2-12(23)9-24/h3-4,6-7,10,12,15,24-25H,1-2,5,8-9H2,(H,20,21,22)
InChIKeyWUMLEQNIOLHJFA-UHFFFAOYSA-N
XLogP2.38
TPSA81.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.82
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-(4-chloro-3-fluorophenyl)-2-[[6-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]ethanol with MolForge

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Related Compounds

2-[[6-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]-1-(3-methylphenyl)ethanol
CID 133375898
[1-[6-[1-(3-chloro-4-fluorophenyl)ethylamino]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
CID 133298672
[1-[6-[[2-(4-chloro-3-fluorophenyl)-1-methylpyrrolidin-3-yl]methylamino]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
CID 133431188
[1-[6-(methylamino)pyrimidin-4-yl]pyrrolidin-2-yl]methanol
CID 80795011
[1-[6-[[1-(2-fluorophenyl)cyclopropyl]methylamino]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
CID 133311452
1-(3,5-dichlorophenyl)-2-[[6-[3-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]amino]ethanol
CID 133308102
[1-[6-[(1-methylcyclopentyl)methylamino]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
CID 133293728
2-[[6-[2-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]amino]acetic acid
CID 122047255
[1-[6-(1,4-diazabicyclo[2.2.2]octan-2-ylmethylamino)pyrimidin-4-yl]pyrrolidin-2-yl]methanol
CID 133399563
[1-[6-[2-(2,4-dimethylphenyl)ethylamino]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
CID 133299034
[(2S)-1-[6-[(5-methylthiophen-2-yl)methylamino]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
CID 95763977
[(2R)-1-[6-[2-(4-methoxyphenoxy)ethylamino]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
CID 95763864

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-fluorophenyl)-2-[[6-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]ethanol?
The IUPAC name of 1-(4-chloro-3-fluorophenyl)-2-[[6-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]ethanol (CID 133411946) is 1-(4-chloro-3-fluorophenyl)-2-[[6-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]ethanol.
What is the SMILES notation for 1-(4-chloro-3-fluorophenyl)-2-[[6-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]ethanol?
The canonical SMILES for 1-(4-chloro-3-fluorophenyl)-2-[[6-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]ethanol is OCC1CCCN1c1cc(NCC(O)c2ccc(Cl)c(F)c2)ncn1.
What is the InChIKey of 1-(4-chloro-3-fluorophenyl)-2-[[6-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]ethanol?
The InChIKey is WUMLEQNIOLHJFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClFN4O2/c18-13-4-3-11(6-14(13)19)15(25)8-20-16-7-17(22-10-21-16)23-5-1-2-12(23)9-24/h3-4,6-7,10,12,15,24-25H,1-2,5,8-9H2,(H,20,21,22).
What are the key properties of 1-(4-chloro-3-fluorophenyl)-2-[[6-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]ethanol?
1-(4-chloro-3-fluorophenyl)-2-[[6-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]ethanol has a molecular weight of 366.82 g/mol, XLogP of 2.38, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3-fluorophenyl)-2-[[6-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]ethanol is sourced from PubChem (CID 133411946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).