[(2S)-1-[6-[2-(3-methoxyphenoxy)ethylamino]pyrimidin-4-yl]pyrrolidin-2-yl]methanol

C18H24N4O3 — CID 95763919

IUPAC[(2S)-1-[6-[2-(3-methoxyphenoxy)ethylamino]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
SMILESCOc1cccc(OCCNc2cc(N3CCC[C@H]3CO)ncn2)c1
InChIInChI=1S/C18H24N4O3/c1-24-15-5-2-6-16(10-15)25-9-7-19-17-11-18(21-13-20-17)22-8-3-4-14(22)12-23/h2,5-6,10-11,13-14,23H,3-4,7-9,12H2,1H3,(H,19,20,21)/t14-/m0/s1
InChIKeyKSJSSKRAJXCOKO-AWEZNQCLSA-N
MW344.42 g/mol
LogP1.94
Rot. Bonds8

About [(2S)-1-[6-[2-(3-methoxyphenoxy)ethylamino]pyrimidin-4-yl]pyrrolidin-2-yl]methanol

[(2S)-1-[6-[2-(3-methoxyphenoxy)ethylamino]pyrimidin-4-yl]pyrrolidin-2-yl]methanol (PubChem CID 95763919) has the molecular formula C18H24N4O3 and a molecular weight of 344.42 g/mol. Its IUPAC name is [(2S)-1-[6-[2-(3-methoxyphenoxy)ethylamino]pyrimidin-4-yl]pyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[(2S)-1-[6-[2-(3-methoxyphenoxy)ethylamino]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
PubChem CID95763919
Molecular FormulaC18H24N4O3
Molecular Weight344.42 g/mol
Exact Mass344.18
IUPAC Name[(2S)-1-[6-[2-(3-methoxyphenoxy)ethylamino]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
SMILESCOc1cccc(OCCNc2cc(N3CCC[C@H]3CO)ncn2)c1
InChIInChI=1S/C18H24N4O3/c1-24-15-5-2-6-16(10-15)25-9-7-19-17-11-18(21-13-20-17)22-8-3-4-14(22)12-23/h2,5-6,10-11,13-14,23H,3-4,7-9,12H2,1H3,(H,19,20,21)/t14-/m0/s1
InChIKeyKSJSSKRAJXCOKO-AWEZNQCLSA-N
XLogP1.94
TPSA79.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[(2R)-1-[6-[2-(3-methoxyphenoxy)ethylamino]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
CID 95763918
[(2R)-1-[6-[2-(4-methoxyphenoxy)ethylamino]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
CID 95763864
[(2S)-1-[6-[2-(2-methoxyphenoxy)ethylamino]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
CID 95763829
4-[[6-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]-2-phenylbutan-2-ol
CID 133495720
[1-[6-[2-(2,4-dimethylphenyl)ethylamino]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
CID 133299034
[1-[6-(methylamino)pyrimidin-4-yl]pyrrolidin-2-yl]methanol
CID 80795011
[(2R)-1-[6-[(2-methoxy-3-pyridinyl)methylamino]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
CID 95763906
[(2S)-1-[6-[(2-methoxy-4-pyridinyl)methylamino]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
CID 95763890
[(2S)-1-[6-[(6-methoxy-3-pyridinyl)methylamino]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
CID 95763878
[1-[6-[(1-methylcyclopentyl)methylamino]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
CID 133293728
2-[[6-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-4-yl]amino]-1-(3-methylphenyl)ethanol
CID 133375898
[1-[6-[[1-(2-methoxyphenyl)cyclobutyl]methylamino]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
CID 133491863

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[6-[2-(3-methoxyphenoxy)ethylamino]pyrimidin-4-yl]pyrrolidin-2-yl]methanol?
The IUPAC name of [(2S)-1-[6-[2-(3-methoxyphenoxy)ethylamino]pyrimidin-4-yl]pyrrolidin-2-yl]methanol (CID 95763919) is [(2S)-1-[6-[2-(3-methoxyphenoxy)ethylamino]pyrimidin-4-yl]pyrrolidin-2-yl]methanol.
What is the SMILES notation for [(2S)-1-[6-[2-(3-methoxyphenoxy)ethylamino]pyrimidin-4-yl]pyrrolidin-2-yl]methanol?
The canonical SMILES for [(2S)-1-[6-[2-(3-methoxyphenoxy)ethylamino]pyrimidin-4-yl]pyrrolidin-2-yl]methanol is COc1cccc(OCCNc2cc(N3CCC[C@H]3CO)ncn2)c1.
What is the InChIKey of [(2S)-1-[6-[2-(3-methoxyphenoxy)ethylamino]pyrimidin-4-yl]pyrrolidin-2-yl]methanol?
The InChIKey is KSJSSKRAJXCOKO-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H24N4O3/c1-24-15-5-2-6-16(10-15)25-9-7-19-17-11-18(21-13-20-17)22-8-3-4-14(22)12-23/h2,5-6,10-11,13-14,23H,3-4,7-9,12H2,1H3,(H,19,20,21)/t14-/m0/s1.
What are the key properties of [(2S)-1-[6-[2-(3-methoxyphenoxy)ethylamino]pyrimidin-4-yl]pyrrolidin-2-yl]methanol?
[(2S)-1-[6-[2-(3-methoxyphenoxy)ethylamino]pyrimidin-4-yl]pyrrolidin-2-yl]methanol has a molecular weight of 344.42 g/mol, XLogP of 1.94, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[6-[2-(3-methoxyphenoxy)ethylamino]pyrimidin-4-yl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 95763919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).