6-(4-chlorophenyl)sulfanyl-4-N-hexadecylpyrimidine-4,5-diamine

C26H41ClN4S — CID 19136540

IUPAC6-(4-chlorophenyl)sulfanyl-4-N-hexadecylpyrimidine-4,5-diamine
SMILESCCCCCCCCCCCCCCCCNc1ncnc(Sc2ccc(Cl)cc2)c1N
InChIInChI=1S/C26H41ClN4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20-29-25-24(28)26(31-21-30-25)32-23-18-16-22(27)17-19-23/h16-19,21H,2-15,20,28H2,1H3,(H,29,30,31)
InChIKeyPQCSYIXDZSCTMI-UHFFFAOYSA-N
MW477.16 g/mol
LogP8.76
Rot. Bonds18

About 6-(4-chlorophenyl)sulfanyl-4-N-hexadecylpyrimidine-4,5-diamine

6-(4-chlorophenyl)sulfanyl-4-N-hexadecylpyrimidine-4,5-diamine (PubChem CID 19136540) has the molecular formula C26H41ClN4S and a molecular weight of 477.16 g/mol. Its IUPAC name is 6-(4-chlorophenyl)sulfanyl-4-N-hexadecylpyrimidine-4,5-diamine.

Molecular Properties

Compound Name6-(4-chlorophenyl)sulfanyl-4-N-hexadecylpyrimidine-4,5-diamine
PubChem CID19136540
Molecular FormulaC26H41ClN4S
Molecular Weight477.16 g/mol
Exact Mass476.27
IUPAC Name6-(4-chlorophenyl)sulfanyl-4-N-hexadecylpyrimidine-4,5-diamine
SMILESCCCCCCCCCCCCCCCCNc1ncnc(Sc2ccc(Cl)cc2)c1N
InChIInChI=1S/C26H41ClN4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20-29-25-24(28)26(31-21-30-25)32-23-18-16-22(27)17-19-23/h16-19,21H,2-15,20,28H2,1H3,(H,29,30,31)
InChIKeyPQCSYIXDZSCTMI-UHFFFAOYSA-N
XLogP8.76
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.16
LogP ≤ 58.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-N-butyl-6-(4-chlorophenyl)sulfanylpyrimidine-4,5-diamine
CID 19134776
4-N-hexadecyl-6-phenylsulfanylpyrimidine-4,5-diamine
CID 19142416
4-N-(5-chloro-2-pyridinyl)-6-N-hexadecylpyrimidine-4,5,6-triamine
CID 19142392
6-N-butyl-4-N-[(4-chlorophenyl)methyl]pyrimidine-4,5,6-triamine
CID 19134877
4-N-hexadecyl-6-hydrazinylpyrimidine-4,5-diamine
CID 19142423
4-N-ethyl-6-(4-methylphenyl)sulfanylpyrimidine-4,5-diamine
CID 19135261
4-N-(3,5-dichlorophenyl)-6-N-hexadecylpyrimidine-4,5,6-triamine
CID 22544934
6-(4-chlorophenyl)sulfanyl-4-N-(1-methoxypropan-2-yl)pyrimidine-4,5-diamine
CID 19136670
6-(4-chlorophenyl)sulfanyl-4-N-(3,5-dichlorophenyl)pyrimidine-4,5-diamine
CID 22544900
4-N-(3-chlorophenyl)-6-(4-chlorophenyl)sulfanylpyrimidine-4,5-diamine
CID 19136585
6-(4-chlorophenyl)sulfanyl-4-N-(2,5-dichlorophenyl)pyrimidine-4,5-diamine
CID 19136571
4-N-(2-chlorophenyl)-6-(4-chlorophenyl)sulfanylpyrimidine-4,5-diamine
CID 19136581

Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)sulfanyl-4-N-hexadecylpyrimidine-4,5-diamine?
The IUPAC name of 6-(4-chlorophenyl)sulfanyl-4-N-hexadecylpyrimidine-4,5-diamine (CID 19136540) is 6-(4-chlorophenyl)sulfanyl-4-N-hexadecylpyrimidine-4,5-diamine.
What is the SMILES notation for 6-(4-chlorophenyl)sulfanyl-4-N-hexadecylpyrimidine-4,5-diamine?
The canonical SMILES for 6-(4-chlorophenyl)sulfanyl-4-N-hexadecylpyrimidine-4,5-diamine is CCCCCCCCCCCCCCCCNc1ncnc(Sc2ccc(Cl)cc2)c1N.
What is the InChIKey of 6-(4-chlorophenyl)sulfanyl-4-N-hexadecylpyrimidine-4,5-diamine?
The InChIKey is PQCSYIXDZSCTMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H41ClN4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20-29-25-24(28)26(31-21-30-25)32-23-18-16-22(27)17-19-23/h16-19,21H,2-15,20,28H2,1H3,(H,29,30,31).
What are the key properties of 6-(4-chlorophenyl)sulfanyl-4-N-hexadecylpyrimidine-4,5-diamine?
6-(4-chlorophenyl)sulfanyl-4-N-hexadecylpyrimidine-4,5-diamine has a molecular weight of 477.16 g/mol, XLogP of 8.76, 18 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)sulfanyl-4-N-hexadecylpyrimidine-4,5-diamine is sourced from PubChem (CID 19136540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).