(3S)-3-[[[4-[(1-methylimidazol-2-yl)methoxy]phenyl]methylamino]methyl]-1-pyrimidin-2-ylpyrrolidin-3-ol

C21H26N6O2 — CID 129459088

IUPAC(3S)-3-[[[4-[(1-methylimidazol-2-yl)methoxy]phenyl]methylamino]methyl]-1-pyrimidin-2-ylpyrrolidin-3-ol
SMILESCn1ccnc1COc1ccc(CNC[C@@]2(O)CCN(c3ncccn3)C2)cc1
InChIInChI=1S/C21H26N6O2/c1-26-12-10-23-19(26)14-29-18-5-3-17(4-6-18)13-22-15-21(28)7-11-27(16-21)20-24-8-2-9-25-20/h2-6,8-10,12,22,28H,7,11,13-16H2,1H3/t21-/m0/s1
InChIKeyWFXABQDGPJGCDG-NRFANRHFSA-N
MW394.48 g/mol
LogP1.52
Rot. Bonds8

About (3S)-3-[[[4-[(1-methylimidazol-2-yl)methoxy]phenyl]methylamino]methyl]-1-pyrimidin-2-ylpyrrolidin-3-ol

(3S)-3-[[[4-[(1-methylimidazol-2-yl)methoxy]phenyl]methylamino]methyl]-1-pyrimidin-2-ylpyrrolidin-3-ol (PubChem CID 129459088) has the molecular formula C21H26N6O2 and a molecular weight of 394.48 g/mol. Its IUPAC name is (3S)-3-[[[4-[(1-methylimidazol-2-yl)methoxy]phenyl]methylamino]methyl]-1-pyrimidin-2-ylpyrrolidin-3-ol.

Molecular Properties

Compound Name(3S)-3-[[[4-[(1-methylimidazol-2-yl)methoxy]phenyl]methylamino]methyl]-1-pyrimidin-2-ylpyrrolidin-3-ol
PubChem CID129459088
Molecular FormulaC21H26N6O2
Molecular Weight394.48 g/mol
Exact Mass394.21
IUPAC Name(3S)-3-[[[4-[(1-methylimidazol-2-yl)methoxy]phenyl]methylamino]methyl]-1-pyrimidin-2-ylpyrrolidin-3-ol
SMILESCn1ccnc1COc1ccc(CNC[C@@]2(O)CCN(c3ncccn3)C2)cc1
InChIInChI=1S/C21H26N6O2/c1-26-12-10-23-19(26)14-29-18-5-3-17(4-6-18)13-22-15-21(28)7-11-27(16-21)20-24-8-2-9-25-20/h2-6,8-10,12,22,28H,7,11,13-16H2,1H3/t21-/m0/s1
InChIKeyWFXABQDGPJGCDG-NRFANRHFSA-N
XLogP1.52
TPSA88.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

(3R)-3-[[[4-(2-ethoxyethoxy)phenyl]methylamino]methyl]-1-pyrimidin-2-ylpiperidin-3-ol
CID 129458283
3-[[[4-methoxy-3-(2-methoxyethoxy)phenyl]methylamino]methyl]-1-pyrimidin-2-ylpyrrolidin-3-ol
CID 132778074
N-methyl-1-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]methanamine
CID 60880617
2-methyl-N-[[4-[(1-methylimidazol-2-yl)methoxy]phenyl]methyl]propan-2-amine
CID 60956793
(3R)-3-[[[4-(2-fluoroethoxy)phenyl]methylamino]methyl]-1-pyrazin-2-ylpyrrolidin-3-ol
CID 129454274
4-[[4-[(1-methylimidazol-2-yl)methoxy]phenyl]methylamino]cyclohexan-1-ol
CID 56796537
(3S)-3-[[[4-(2-fluoroethoxy)phenyl]methylamino]methyl]-1-(6-methylpyrimidin-4-yl)pyrrolidin-3-ol
CID 129459701
3-[[methyl-[[4-[(1-methylimidazol-2-yl)methoxy]phenyl]methyl]amino]methyl]-1-pyrazin-2-ylpiperidin-3-ol
CID 132778730
2-[[4-(chloromethyl)phenoxy]methyl]-1-methylimidazole;hydrochloride
CID 42962680
1-[[4-[(1-methylimidazol-2-yl)methoxy]phenyl]methyl]piperidin-4-ol
CID 60523622
6-[(4-chlorophenoxy)methyl]-4-[[4-[(1-methylimidazol-2-yl)methoxy]phenyl]methyl]-1,4-oxazepan-6-ol
CID 132779656
4-[4-[[4-[(1-methylimidazol-2-yl)methoxy]phenyl]methyl]piperazin-1-yl]phenol
CID 86998725

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[[4-[(1-methylimidazol-2-yl)methoxy]phenyl]methylamino]methyl]-1-pyrimidin-2-ylpyrrolidin-3-ol?
The IUPAC name of (3S)-3-[[[4-[(1-methylimidazol-2-yl)methoxy]phenyl]methylamino]methyl]-1-pyrimidin-2-ylpyrrolidin-3-ol (CID 129459088) is (3S)-3-[[[4-[(1-methylimidazol-2-yl)methoxy]phenyl]methylamino]methyl]-1-pyrimidin-2-ylpyrrolidin-3-ol.
What is the SMILES notation for (3S)-3-[[[4-[(1-methylimidazol-2-yl)methoxy]phenyl]methylamino]methyl]-1-pyrimidin-2-ylpyrrolidin-3-ol?
The canonical SMILES for (3S)-3-[[[4-[(1-methylimidazol-2-yl)methoxy]phenyl]methylamino]methyl]-1-pyrimidin-2-ylpyrrolidin-3-ol is Cn1ccnc1COc1ccc(CNC[C@@]2(O)CCN(c3ncccn3)C2)cc1.
What is the InChIKey of (3S)-3-[[[4-[(1-methylimidazol-2-yl)methoxy]phenyl]methylamino]methyl]-1-pyrimidin-2-ylpyrrolidin-3-ol?
The InChIKey is WFXABQDGPJGCDG-NRFANRHFSA-N. The full InChI is InChI=1S/C21H26N6O2/c1-26-12-10-23-19(26)14-29-18-5-3-17(4-6-18)13-22-15-21(28)7-11-27(16-21)20-24-8-2-9-25-20/h2-6,8-10,12,22,28H,7,11,13-16H2,1H3/t21-/m0/s1.
What are the key properties of (3S)-3-[[[4-[(1-methylimidazol-2-yl)methoxy]phenyl]methylamino]methyl]-1-pyrimidin-2-ylpyrrolidin-3-ol?
(3S)-3-[[[4-[(1-methylimidazol-2-yl)methoxy]phenyl]methylamino]methyl]-1-pyrimidin-2-ylpyrrolidin-3-ol has a molecular weight of 394.48 g/mol, XLogP of 1.52, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[[4-[(1-methylimidazol-2-yl)methoxy]phenyl]methylamino]methyl]-1-pyrimidin-2-ylpyrrolidin-3-ol is sourced from PubChem (CID 129459088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).