4-chloro-6-(3-methylbutoxy)-2-(4-octylphenyl)sulfanylpyrimidine

C23H33ClN2OS — CID 19006817

IUPAC4-chloro-6-(3-methylbutoxy)-2-(4-octylphenyl)sulfanylpyrimidine
SMILESCCCCCCCCc1ccc(Sc2nc(Cl)cc(OCCC(C)C)n2)cc1
InChIInChI=1S/C23H33ClN2OS/c1-4-5-6-7-8-9-10-19-11-13-20(14-12-19)28-23-25-21(24)17-22(26-23)27-16-15-18(2)3/h11-14,17-18H,4-10,15-16H2,1-3H3
InChIKeyWDLKDPMAAZMBSL-UHFFFAOYSA-N
MW421.05 g/mol
LogP7.61
Rot. Bonds13

About 4-chloro-6-(3-methylbutoxy)-2-(4-octylphenyl)sulfanylpyrimidine

4-chloro-6-(3-methylbutoxy)-2-(4-octylphenyl)sulfanylpyrimidine (PubChem CID 19006817) has the molecular formula C23H33ClN2OS and a molecular weight of 421.05 g/mol. Its IUPAC name is 4-chloro-6-(3-methylbutoxy)-2-(4-octylphenyl)sulfanylpyrimidine.

Molecular Properties

Compound Name4-chloro-6-(3-methylbutoxy)-2-(4-octylphenyl)sulfanylpyrimidine
PubChem CID19006817
Molecular FormulaC23H33ClN2OS
Molecular Weight421.05 g/mol
Exact Mass420.20
IUPAC Name4-chloro-6-(3-methylbutoxy)-2-(4-octylphenyl)sulfanylpyrimidine
SMILESCCCCCCCCc1ccc(Sc2nc(Cl)cc(OCCC(C)C)n2)cc1
InChIInChI=1S/C23H33ClN2OS/c1-4-5-6-7-8-9-10-19-11-13-20(14-12-19)28-23-25-21(24)17-22(26-23)27-16-15-18(2)3/h11-14,17-18H,4-10,15-16H2,1-3H3
InChIKeyWDLKDPMAAZMBSL-UHFFFAOYSA-N
XLogP7.61
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.05
LogP ≤ 57.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-6-octoxy-2-propan-2-ylpyrimidine
CID 80948934
1-(8-methylnonyl)-4-pentylbenzene
CID 158864216
1-(6-methylheptyl)-4-pentylbenzene
CID 158425503
2-[4,6-bis(3-methylbutoxy)pyrimidin-2-yl]sulfanylhexanoic acid
CID 46838058
4-chloro-6-pentoxy-2-propylpyrimidine
CID 80939155
1-hexyl-4-(4-methylphenyl)sulfanylbenzene
CID 143882001
(4-dodecylphenyl) thiohypochlorite
CID 71324332
(4-undecylphenyl) thiohypochlorite
CID 144733543
1-(6-methylheptyl)-4-[2-(4-octylphenyl)ethynyl]benzene
CID 139767194
1-(4-methylpentyl)-4-[2-(4-octylphenyl)ethynyl]benzene
CID 139767251
2-[4-(9-methyldecyl)phenyl]-5-undecoxypyrimidine
CID 139625203
5-(8-methylnonyl)-2-(4-nonylphenyl)pyrimidine
CID 139601503

Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-(3-methylbutoxy)-2-(4-octylphenyl)sulfanylpyrimidine?
The IUPAC name of 4-chloro-6-(3-methylbutoxy)-2-(4-octylphenyl)sulfanylpyrimidine (CID 19006817) is 4-chloro-6-(3-methylbutoxy)-2-(4-octylphenyl)sulfanylpyrimidine.
What is the SMILES notation for 4-chloro-6-(3-methylbutoxy)-2-(4-octylphenyl)sulfanylpyrimidine?
The canonical SMILES for 4-chloro-6-(3-methylbutoxy)-2-(4-octylphenyl)sulfanylpyrimidine is CCCCCCCCc1ccc(Sc2nc(Cl)cc(OCCC(C)C)n2)cc1.
What is the InChIKey of 4-chloro-6-(3-methylbutoxy)-2-(4-octylphenyl)sulfanylpyrimidine?
The InChIKey is WDLKDPMAAZMBSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33ClN2OS/c1-4-5-6-7-8-9-10-19-11-13-20(14-12-19)28-23-25-21(24)17-22(26-23)27-16-15-18(2)3/h11-14,17-18H,4-10,15-16H2,1-3H3.
What are the key properties of 4-chloro-6-(3-methylbutoxy)-2-(4-octylphenyl)sulfanylpyrimidine?
4-chloro-6-(3-methylbutoxy)-2-(4-octylphenyl)sulfanylpyrimidine has a molecular weight of 421.05 g/mol, XLogP of 7.61, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-(3-methylbutoxy)-2-(4-octylphenyl)sulfanylpyrimidine is sourced from PubChem (CID 19006817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).