2-[(2S,3R)-3-(2-methoxyethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]pyrimidine

C16H23N5O2 — CID 97470287

IUPAC2-[(2S,3R)-3-(2-methoxyethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]pyrimidine
SMILESCOCCO[C@@H]1CCN(c2ncccn2)[C@H]1Cc1cnn(C)c1
InChIInChI=1S/C16H23N5O2/c1-20-12-13(11-19-20)10-14-15(23-9-8-22-2)4-7-21(14)16-17-5-3-6-18-16/h3,5-6,11-12,14-15H,4,7-10H2,1-2H3/t14-,15+/m0/s1
InChIKeyMNUDTELYZMELKQ-LSDHHAIUSA-N
MW317.39 g/mol
LogP1.06
Rot. Bonds7

About 2-[(2S,3R)-3-(2-methoxyethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]pyrimidine

2-[(2S,3R)-3-(2-methoxyethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]pyrimidine (PubChem CID 97470287) has the molecular formula C16H23N5O2 and a molecular weight of 317.39 g/mol. Its IUPAC name is 2-[(2S,3R)-3-(2-methoxyethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]pyrimidine.

Molecular Properties

Compound Name2-[(2S,3R)-3-(2-methoxyethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]pyrimidine
PubChem CID97470287
Molecular FormulaC16H23N5O2
Molecular Weight317.39 g/mol
Exact Mass317.19
IUPAC Name2-[(2S,3R)-3-(2-methoxyethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]pyrimidine
SMILESCOCCO[C@@H]1CCN(c2ncccn2)[C@H]1Cc1cnn(C)c1
InChIInChI=1S/C16H23N5O2/c1-20-12-13(11-19-20)10-14-15(23-9-8-22-2)4-7-21(14)16-17-5-3-6-18-16/h3,5-6,11-12,14-15H,4,7-10H2,1-2H3/t14-,15+/m0/s1
InChIKeyMNUDTELYZMELKQ-LSDHHAIUSA-N
XLogP1.06
TPSA65.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-fluoro-2-[(2S,3R)-3-methoxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]pyrimidine
CID 97470261
4-methoxy-6-[(2S,3R)-3-methoxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]pyrimidine
CID 97470263
4-methoxy-6-[(2S,3R)-3-(2-methoxyethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]pyrimidine
CID 97470288
4-methoxy-6-[(2S,3S)-3-(2-methoxyethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]pyrimidine
CID 97470715
5-fluoro-2-[(2R,3S)-3-methoxy-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]pyrimidine
CID 124815893
2-[(2S,3S)-3-(cyclopropylmethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]pyrimidine;2,2,2-trifluoroacetic acid
CID 155847964
4-methoxy-6-[(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-3-prop-2-enoxypyrrolidin-1-yl]pyrimidine
CID 97470312
4-[(2R,3R)-2-[(1-methylpyrazol-4-yl)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]morpholine
CID 125192277
4-[(2R,3R)-2-[(1-methylpyrazol-4-yl)methyl]-1-(5-methylpyrimidin-2-yl)pyrrolidin-3-yl]morpholine
CID 125192415
N-[(1-methyl-1H-pyrazol-4-yl)methyl]-N-{[(2R*,5S*)-5-(pyrimidin-5-ylmethyl)tetrahydrofuran-2-yl]methyl}ethanamine
CID 70725122
1-methyl-2-[[(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-3-prop-2-enoxypyrrolidin-1-yl]methyl]imidazole
CID 97391917
(2S,3R)-N-methyl-2-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-yl-1-pyrimidin-2-ylpyrrolidin-3-amine
CID 97392109

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3R)-3-(2-methoxyethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]pyrimidine?
The IUPAC name of 2-[(2S,3R)-3-(2-methoxyethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]pyrimidine (CID 97470287) is 2-[(2S,3R)-3-(2-methoxyethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]pyrimidine.
What is the SMILES notation for 2-[(2S,3R)-3-(2-methoxyethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]pyrimidine?
The canonical SMILES for 2-[(2S,3R)-3-(2-methoxyethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]pyrimidine is COCCO[C@@H]1CCN(c2ncccn2)[C@H]1Cc1cnn(C)c1.
What is the InChIKey of 2-[(2S,3R)-3-(2-methoxyethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]pyrimidine?
The InChIKey is MNUDTELYZMELKQ-LSDHHAIUSA-N. The full InChI is InChI=1S/C16H23N5O2/c1-20-12-13(11-19-20)10-14-15(23-9-8-22-2)4-7-21(14)16-17-5-3-6-18-16/h3,5-6,11-12,14-15H,4,7-10H2,1-2H3/t14-,15+/m0/s1.
What are the key properties of 2-[(2S,3R)-3-(2-methoxyethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]pyrimidine?
2-[(2S,3R)-3-(2-methoxyethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]pyrimidine has a molecular weight of 317.39 g/mol, XLogP of 1.06, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3R)-3-(2-methoxyethoxy)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]pyrimidine is sourced from PubChem (CID 97470287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).