4-methoxy-6-[(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-3-prop-2-enoxypyrrolidin-1-yl]pyrimidine

C17H23N5O2 — CID 97470312

IUPAC4-methoxy-6-[(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-3-prop-2-enoxypyrrolidin-1-yl]pyrimidine
SMILESC=CCO[C@@H]1CCN(c2cc(OC)ncn2)[C@H]1Cc1cnn(C)c1
InChIInChI=1S/C17H23N5O2/c1-4-7-24-15-5-6-22(16-9-17(23-3)19-12-18-16)14(15)8-13-10-20-21(2)11-13/h4,9-12,14-15H,1,5-8H2,2-3H3/t14-,15+/m0/s1
InChIKeyIIDZQCXQXAYEHH-LSDHHAIUSA-N
MW329.40 g/mol
LogP1.61
Rot. Bonds7

About 4-methoxy-6-[(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-3-prop-2-enoxypyrrolidin-1-yl]pyrimidine

4-methoxy-6-[(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-3-prop-2-enoxypyrrolidin-1-yl]pyrimidine (PubChem CID 97470312) has the molecular formula C17H23N5O2 and a molecular weight of 329.40 g/mol. Its IUPAC name is 4-methoxy-6-[(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-3-prop-2-enoxypyrrolidin-1-yl]pyrimidine.

Molecular Properties

Compound Name4-methoxy-6-[(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-3-prop-2-enoxypyrrolidin-1-yl]pyrimidine
PubChem CID97470312
Molecular FormulaC17H23N5O2
Molecular Weight329.40 g/mol
Exact Mass329.19
IUPAC Name4-methoxy-6-[(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-3-prop-2-enoxypyrrolidin-1-yl]pyrimidine
SMILESC=CCO[C@@H]1CCN(c2cc(OC)ncn2)[C@H]1Cc1cnn(C)c1
InChIInChI=1S/C17H23N5O2/c1-4-7-24-15-5-6-22(16-9-17(23-3)19-12-18-16)14(15)8-13-10-20-21(2)11-13/h4,9-12,14-15H,1,5-8H2,2-3H3/t14-,15+/m0/s1
InChIKeyIIDZQCXQXAYEHH-LSDHHAIUSA-N
XLogP1.61
TPSA65.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-6-[(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-3-prop-2-enoxypyrrolidin-1-yl]pyrimidine?
The IUPAC name of 4-methoxy-6-[(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-3-prop-2-enoxypyrrolidin-1-yl]pyrimidine (CID 97470312) is 4-methoxy-6-[(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-3-prop-2-enoxypyrrolidin-1-yl]pyrimidine.
What is the SMILES notation for 4-methoxy-6-[(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-3-prop-2-enoxypyrrolidin-1-yl]pyrimidine?
The canonical SMILES for 4-methoxy-6-[(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-3-prop-2-enoxypyrrolidin-1-yl]pyrimidine is C=CCO[C@@H]1CCN(c2cc(OC)ncn2)[C@H]1Cc1cnn(C)c1.
What is the InChIKey of 4-methoxy-6-[(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-3-prop-2-enoxypyrrolidin-1-yl]pyrimidine?
The InChIKey is IIDZQCXQXAYEHH-LSDHHAIUSA-N. The full InChI is InChI=1S/C17H23N5O2/c1-4-7-24-15-5-6-22(16-9-17(23-3)19-12-18-16)14(15)8-13-10-20-21(2)11-13/h4,9-12,14-15H,1,5-8H2,2-3H3/t14-,15+/m0/s1.
What are the key properties of 4-methoxy-6-[(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-3-prop-2-enoxypyrrolidin-1-yl]pyrimidine?
4-methoxy-6-[(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-3-prop-2-enoxypyrrolidin-1-yl]pyrimidine has a molecular weight of 329.40 g/mol, XLogP of 1.61, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-6-[(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-3-prop-2-enoxypyrrolidin-1-yl]pyrimidine is sourced from PubChem (CID 97470312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).