4-chloro-6-hexyl-5-pentyl-2-phenylpyrimidine

C21H29ClN2 — CID 10712514

IUPAC4-chloro-6-hexyl-5-pentyl-2-phenylpyrimidine
SMILESCCCCCCc1nc(-c2ccccc2)nc(Cl)c1CCCCC
InChIInChI=1S/C21H29ClN2/c1-3-5-7-12-16-19-18(15-9-6-4-2)20(22)24-21(23-19)17-13-10-8-11-14-17/h8,10-11,13-14H,3-7,9,12,15-16H2,1-2H3
InChIKeyZHDJWHKMIUPZND-UHFFFAOYSA-N
MW344.93 g/mol
LogP6.65
Rot. Bonds10

About 4-chloro-6-hexyl-5-pentyl-2-phenylpyrimidine

4-chloro-6-hexyl-5-pentyl-2-phenylpyrimidine (PubChem CID 10712514) has the molecular formula C21H29ClN2 and a molecular weight of 344.93 g/mol. Its IUPAC name is 4-chloro-6-hexyl-5-pentyl-2-phenylpyrimidine.

Molecular Properties

Compound Name4-chloro-6-hexyl-5-pentyl-2-phenylpyrimidine
PubChem CID10712514
Molecular FormulaC21H29ClN2
Molecular Weight344.93 g/mol
Exact Mass344.20
IUPAC Name4-chloro-6-hexyl-5-pentyl-2-phenylpyrimidine
SMILESCCCCCCc1nc(-c2ccccc2)nc(Cl)c1CCCCC
InChIInChI=1S/C21H29ClN2/c1-3-5-7-12-16-19-18(15-9-6-4-2)20(22)24-21(23-19)17-13-10-8-11-14-17/h8,10-11,13-14H,3-7,9,12,15-16H2,1-2H3
InChIKeyZHDJWHKMIUPZND-UHFFFAOYSA-N
XLogP6.65
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.93
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4,6-dichloro-2-phenyl-5-propylpyrimidine
CID 46705663
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4-butyl-5,6-dimethyl-2-phenylpyrimidine
CID 138967628
4-chloro-2,3-didecylquinoline
CID 141080010
4-chloro-5-ethyl-6-methylsulfanyl-2-phenylpyrimidine
CID 176849205
5-methyl-2,4-bis(4-methylphenyl)-6-pentylpyrimidine
CID 12063039
1,1'-biphenyl;hexadecane
CID 173308514
3-chloro-1-imidazol-1-yl-4-pentylisoquinoline
CID 88838041
4-heptadecyl-2-phenyl-5-(trifluoromethyl)-1,3-oxazole
CID 175179508
5-bromo-4-hexyl-1,2-diphenylimidazole
CID 142289117
2-[4-(4-butylphenyl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 134182691
5-pentyl-3-phenyl-1,2,4-oxadiazole
CID 19658049

Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-hexyl-5-pentyl-2-phenylpyrimidine?
The IUPAC name of 4-chloro-6-hexyl-5-pentyl-2-phenylpyrimidine (CID 10712514) is 4-chloro-6-hexyl-5-pentyl-2-phenylpyrimidine.
What is the SMILES notation for 4-chloro-6-hexyl-5-pentyl-2-phenylpyrimidine?
The canonical SMILES for 4-chloro-6-hexyl-5-pentyl-2-phenylpyrimidine is CCCCCCc1nc(-c2ccccc2)nc(Cl)c1CCCCC.
What is the InChIKey of 4-chloro-6-hexyl-5-pentyl-2-phenylpyrimidine?
The InChIKey is ZHDJWHKMIUPZND-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29ClN2/c1-3-5-7-12-16-19-18(15-9-6-4-2)20(22)24-21(23-19)17-13-10-8-11-14-17/h8,10-11,13-14H,3-7,9,12,15-16H2,1-2H3.
What are the key properties of 4-chloro-6-hexyl-5-pentyl-2-phenylpyrimidine?
4-chloro-6-hexyl-5-pentyl-2-phenylpyrimidine has a molecular weight of 344.93 g/mol, XLogP of 6.65, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-hexyl-5-pentyl-2-phenylpyrimidine is sourced from PubChem (CID 10712514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).