5-(2-chloro-5-methoxy-4-pyridinyl)-4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidine

C21H21ClN4O3 — CID 90182193

IUPAC5-(2-chloro-5-methoxy-4-pyridinyl)-4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidine
SMILESCOc1ccc([C@H]2C[C@@H]2COc2nc(C)ncc2-c2cc(Cl)ncc2OC)nc1
InChIInChI=1S/C21H21ClN4O3/c1-12-23-9-17(16-7-20(22)25-10-19(16)28-3)21(26-12)29-11-13-6-15(13)18-5-4-14(27-2)8-24-18/h4-5,7-10,13,15H,6,11H2,1-3H3/t13-,15+/m1/s1
InChIKeyJOKVJBBOKTWYAJ-HIFRSBDPSA-N
MW412.88 g/mol
LogP4.10
Rot. Bonds7

About 5-(2-chloro-5-methoxy-4-pyridinyl)-4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidine

5-(2-chloro-5-methoxy-4-pyridinyl)-4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidine (PubChem CID 90182193) has the molecular formula C21H21ClN4O3 and a molecular weight of 412.88 g/mol. Its IUPAC name is 5-(2-chloro-5-methoxy-4-pyridinyl)-4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidine.

Molecular Properties

Compound Name5-(2-chloro-5-methoxy-4-pyridinyl)-4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidine
PubChem CID90182193
Molecular FormulaC21H21ClN4O3
Molecular Weight412.88 g/mol
Exact Mass412.13
IUPAC Name5-(2-chloro-5-methoxy-4-pyridinyl)-4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidine
SMILESCOc1ccc([C@H]2C[C@@H]2COc2nc(C)ncc2-c2cc(Cl)ncc2OC)nc1
InChIInChI=1S/C21H21ClN4O3/c1-12-23-9-17(16-7-20(22)25-10-19(16)28-3)21(26-12)29-11-13-6-15(13)18-5-4-14(27-2)8-24-18/h4-5,7-10,13,15H,6,11H2,1-3H3/t13-,15+/m1/s1
InChIKeyJOKVJBBOKTWYAJ-HIFRSBDPSA-N
XLogP4.10
TPSA79.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.88
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 5-(2-chloro-5-methoxy-4-pyridinyl)-4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(2-chloro-5-methoxy-4-pyridinyl)-4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidine?
The IUPAC name of 5-(2-chloro-5-methoxy-4-pyridinyl)-4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidine (CID 90182193) is 5-(2-chloro-5-methoxy-4-pyridinyl)-4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidine.
What is the SMILES notation for 5-(2-chloro-5-methoxy-4-pyridinyl)-4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidine?
The canonical SMILES for 5-(2-chloro-5-methoxy-4-pyridinyl)-4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidine is COc1ccc([C@H]2C[C@@H]2COc2nc(C)ncc2-c2cc(Cl)ncc2OC)nc1.
What is the InChIKey of 5-(2-chloro-5-methoxy-4-pyridinyl)-4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidine?
The InChIKey is JOKVJBBOKTWYAJ-HIFRSBDPSA-N. The full InChI is InChI=1S/C21H21ClN4O3/c1-12-23-9-17(16-7-20(22)25-10-19(16)28-3)21(26-12)29-11-13-6-15(13)18-5-4-14(27-2)8-24-18/h4-5,7-10,13,15H,6,11H2,1-3H3/t13-,15+/m1/s1.
What are the key properties of 5-(2-chloro-5-methoxy-4-pyridinyl)-4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidine?
5-(2-chloro-5-methoxy-4-pyridinyl)-4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidine has a molecular weight of 412.88 g/mol, XLogP of 4.10, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloro-5-methoxy-4-pyridinyl)-4-[[(1S,2S)-2-(5-methoxy-2-pyridinyl)cyclopropyl]methoxy]-2-methylpyrimidine is sourced from PubChem (CID 90182193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).