4-(2-chlorophenyl)-6-methyl-5-(propylperoxymethyl)-2-pyridin-2-yl-1,4-dihydropyrimidine

C20H22ClN3O2 — CID 22960849

IUPAC4-(2-chlorophenyl)-6-methyl-5-(propylperoxymethyl)-2-pyridin-2-yl-1,4-dihydropyrimidine
SMILESCCCOOCC1=C(C)NC(c2ccccn2)=NC1c1ccccc1Cl
InChIInChI=1S/C20H22ClN3O2/c1-3-12-25-26-13-16-14(2)23-20(18-10-6-7-11-22-18)24-19(16)15-8-4-5-9-17(15)21/h4-11,19H,3,12-13H2,1-2H3,(H,23,24)
InChIKeySPSSDGMCYOFLRX-UHFFFAOYSA-N
MW371.87 g/mol
LogP4.46
Rot. Bonds7

About 4-(2-chlorophenyl)-6-methyl-5-(propylperoxymethyl)-2-pyridin-2-yl-1,4-dihydropyrimidine

4-(2-chlorophenyl)-6-methyl-5-(propylperoxymethyl)-2-pyridin-2-yl-1,4-dihydropyrimidine (PubChem CID 22960849) has the molecular formula C20H22ClN3O2 and a molecular weight of 371.87 g/mol. Its IUPAC name is 4-(2-chlorophenyl)-6-methyl-5-(propylperoxymethyl)-2-pyridin-2-yl-1,4-dihydropyrimidine.

Molecular Properties

Compound Name4-(2-chlorophenyl)-6-methyl-5-(propylperoxymethyl)-2-pyridin-2-yl-1,4-dihydropyrimidine
PubChem CID22960849
Molecular FormulaC20H22ClN3O2
Molecular Weight371.87 g/mol
Exact Mass371.14
IUPAC Name4-(2-chlorophenyl)-6-methyl-5-(propylperoxymethyl)-2-pyridin-2-yl-1,4-dihydropyrimidine
SMILESCCCOOCC1=C(C)NC(c2ccccn2)=NC1c1ccccc1Cl
InChIInChI=1S/C20H22ClN3O2/c1-3-12-25-26-13-16-14(2)23-20(18-10-6-7-11-22-18)24-19(16)15-8-4-5-9-17(15)21/h4-11,19H,3,12-13H2,1-2H3,(H,23,24)
InChIKeySPSSDGMCYOFLRX-UHFFFAOYSA-N
XLogP4.46
TPSA55.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.87
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

methane;methyl 4-(2-chlorophenyl)-6-methyl-2-pyridin-2-yl-1,4-dihydropyrimidine-5-carboxylate
CID 159961175
ethyl 4-(2-chloro-4-fluorophenyl)-6-methyl-2-pyridin-2-yl-1,4-dihydropyrimidine-5-carboxylate
CID 22960864
methyl 4-(2-chlorophenyl)-6-[3-hydroxy-3-(4-hydroxyanilino)propyl]-2-pyridin-2-yl-1,4-dihydropyrimidine-5-carboxylate
CID 148710138
1-[4-(2-chlorophenyl)-2-(3-fluoro-2-pyridinyl)-6-methyl-1,4-dihydropyrimidin-5-yl]ethanone
CID 20626175
ethyl 4-(2-chlorophenyl)-6-(2-methoxyethoxymethyl)-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 10203360
methyl 4-(2-chloro-4-fluorophenyl)-6-[(prop-2-ynylamino)methyl]-2-pyridin-2-yl-1,4-dihydropyrimidine-5-carboxylate
CID 71494454
methyl 2-[4-(2,3-dichlorophenyl)-5-(ethylperoxymethyl)-2,6-dimethyl-1,4-dihydropyridin-3-yl]acetate
CID 89242340
methyl 2-[4-(2-chlorophenyl)-5-(2-methoxy-2-oxoethyl)-2,6-dimethyl-1,4-dihydropyridin-3-yl]acetate
CID 71158465
propane;2-pyridin-2-ylpyridine
CID 158168510
ethyl 4-(2,4-dichlorophenyl)-6-methyl-2-(1,3-thiazol-4-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 118107604
1-[4-(2-chloro-4-fluorophenyl)-6-[(2-iodoimidazol-1-yl)methyl]-2-pyridin-2-yl-1,4-dihydropyrimidin-5-yl]ethanone
CID 118283955
dipropyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 141441215

Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorophenyl)-6-methyl-5-(propylperoxymethyl)-2-pyridin-2-yl-1,4-dihydropyrimidine?
The IUPAC name of 4-(2-chlorophenyl)-6-methyl-5-(propylperoxymethyl)-2-pyridin-2-yl-1,4-dihydropyrimidine (CID 22960849) is 4-(2-chlorophenyl)-6-methyl-5-(propylperoxymethyl)-2-pyridin-2-yl-1,4-dihydropyrimidine.
What is the SMILES notation for 4-(2-chlorophenyl)-6-methyl-5-(propylperoxymethyl)-2-pyridin-2-yl-1,4-dihydropyrimidine?
The canonical SMILES for 4-(2-chlorophenyl)-6-methyl-5-(propylperoxymethyl)-2-pyridin-2-yl-1,4-dihydropyrimidine is CCCOOCC1=C(C)NC(c2ccccn2)=NC1c1ccccc1Cl.
What is the InChIKey of 4-(2-chlorophenyl)-6-methyl-5-(propylperoxymethyl)-2-pyridin-2-yl-1,4-dihydropyrimidine?
The InChIKey is SPSSDGMCYOFLRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O2/c1-3-12-25-26-13-16-14(2)23-20(18-10-6-7-11-22-18)24-19(16)15-8-4-5-9-17(15)21/h4-11,19H,3,12-13H2,1-2H3,(H,23,24).
What are the key properties of 4-(2-chlorophenyl)-6-methyl-5-(propylperoxymethyl)-2-pyridin-2-yl-1,4-dihydropyrimidine?
4-(2-chlorophenyl)-6-methyl-5-(propylperoxymethyl)-2-pyridin-2-yl-1,4-dihydropyrimidine has a molecular weight of 371.87 g/mol, XLogP of 4.46, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorophenyl)-6-methyl-5-(propylperoxymethyl)-2-pyridin-2-yl-1,4-dihydropyrimidine is sourced from PubChem (CID 22960849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).