2-[(5-tert-butyl-2-methylphenyl)methyl]-4-pyridin-3-ylpyrimidine

C21H23N3 — CID 58408362

IUPAC2-[(5-tert-butyl-2-methylphenyl)methyl]-4-pyridin-3-ylpyrimidine
SMILESCc1ccc(C(C)(C)C)cc1Cc1nccc(-c2cccnc2)n1
InChIInChI=1S/C21H23N3/c1-15-7-8-18(21(2,3)4)12-17(15)13-20-23-11-9-19(24-20)16-6-5-10-22-14-16/h5-12,14H,13H2,1-4H3
InChIKeyHMGVPFGWDZIHCS-UHFFFAOYSA-N
MW317.44 g/mol
LogP4.74
Rot. Bonds3

About 2-[(5-tert-butyl-2-methylphenyl)methyl]-4-pyridin-3-ylpyrimidine

2-[(5-tert-butyl-2-methylphenyl)methyl]-4-pyridin-3-ylpyrimidine (PubChem CID 58408362) has the molecular formula C21H23N3 and a molecular weight of 317.44 g/mol. Its IUPAC name is 2-[(5-tert-butyl-2-methylphenyl)methyl]-4-pyridin-3-ylpyrimidine.

Molecular Properties

Compound Name2-[(5-tert-butyl-2-methylphenyl)methyl]-4-pyridin-3-ylpyrimidine
PubChem CID58408362
Molecular FormulaC21H23N3
Molecular Weight317.44 g/mol
Exact Mass317.19
IUPAC Name2-[(5-tert-butyl-2-methylphenyl)methyl]-4-pyridin-3-ylpyrimidine
SMILESCc1ccc(C(C)(C)C)cc1Cc1nccc(-c2cccnc2)n1
InChIInChI=1S/C21H23N3/c1-15-7-8-18(21(2,3)4)12-17(15)13-20-23-11-9-19(24-20)16-6-5-10-22-14-16/h5-12,14H,13H2,1-4H3
InChIKeyHMGVPFGWDZIHCS-UHFFFAOYSA-N
XLogP4.74
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.44
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzoic acid
CID 59154234
N-[3-bromo-5-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide
CID 59154230
1-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]but-3-en-2-one
CID 149049477
2-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]-1-(oxiran-2-yl)ethanone
CID 147397597
1-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone
CID 157193040
5-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]-1,3-oxazole-2-carbonitrile
CID 159281480
3-methyl-1-(4-pyridin-3-ylpyrimidin-2-yl)butan-2-one
CID 157428636
3-chloro-4-methyl-1-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]pyrrole-2,5-dione
CID 162093101
4-methyl-N-[3-methyl-5-(4-methylimidazol-1-yl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide
CID 149318625
N-[5-(6-tert-butyl-1H-benzimidazol-2-yl)-2-methylphenyl]-4-pyridin-3-ylpyrimidin-2-amine
CID 25115316
1-[6-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
CID 152860576
[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]carbamoyl]phenyl]methyl 4-[(4-methylpiperazin-1-yl)methyl]benzoate
CID 157474146

Frequently Asked Questions

What is the IUPAC name of 2-[(5-tert-butyl-2-methylphenyl)methyl]-4-pyridin-3-ylpyrimidine?
The IUPAC name of 2-[(5-tert-butyl-2-methylphenyl)methyl]-4-pyridin-3-ylpyrimidine (CID 58408362) is 2-[(5-tert-butyl-2-methylphenyl)methyl]-4-pyridin-3-ylpyrimidine.
What is the SMILES notation for 2-[(5-tert-butyl-2-methylphenyl)methyl]-4-pyridin-3-ylpyrimidine?
The canonical SMILES for 2-[(5-tert-butyl-2-methylphenyl)methyl]-4-pyridin-3-ylpyrimidine is Cc1ccc(C(C)(C)C)cc1Cc1nccc(-c2cccnc2)n1.
What is the InChIKey of 2-[(5-tert-butyl-2-methylphenyl)methyl]-4-pyridin-3-ylpyrimidine?
The InChIKey is HMGVPFGWDZIHCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3/c1-15-7-8-18(21(2,3)4)12-17(15)13-20-23-11-9-19(24-20)16-6-5-10-22-14-16/h5-12,14H,13H2,1-4H3.
What are the key properties of 2-[(5-tert-butyl-2-methylphenyl)methyl]-4-pyridin-3-ylpyrimidine?
2-[(5-tert-butyl-2-methylphenyl)methyl]-4-pyridin-3-ylpyrimidine has a molecular weight of 317.44 g/mol, XLogP of 4.74, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-tert-butyl-2-methylphenyl)methyl]-4-pyridin-3-ylpyrimidine is sourced from PubChem (CID 58408362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).