4-(3-heptylsulfanyl-5-methyl-1,2-oxazol-4-yl)-N-phenylpyrimidin-2-amine

C21H26N4OS — CID 10177970

IUPAC4-(3-heptylsulfanyl-5-methyl-1,2-oxazol-4-yl)-N-phenylpyrimidin-2-amine
SMILESCCCCCCCSc1noc(C)c1-c1ccnc(Nc2ccccc2)n1
InChIInChI=1S/C21H26N4OS/c1-3-4-5-6-10-15-27-20-19(16(2)26-25-20)18-13-14-22-21(24-18)23-17-11-8-7-9-12-17/h7-9,11-14H,3-6,10,15H2,1-2H3,(H,22,23,24)
InChIKeyPVTLEEWCZJYGEA-UHFFFAOYSA-N
MW382.53 g/mol
LogP6.25
Rot. Bonds10

About 4-(3-heptylsulfanyl-5-methyl-1,2-oxazol-4-yl)-N-phenylpyrimidin-2-amine

4-(3-heptylsulfanyl-5-methyl-1,2-oxazol-4-yl)-N-phenylpyrimidin-2-amine (PubChem CID 10177970) has the molecular formula C21H26N4OS and a molecular weight of 382.53 g/mol. Its IUPAC name is 4-(3-heptylsulfanyl-5-methyl-1,2-oxazol-4-yl)-N-phenylpyrimidin-2-amine.

Molecular Properties

Compound Name4-(3-heptylsulfanyl-5-methyl-1,2-oxazol-4-yl)-N-phenylpyrimidin-2-amine
PubChem CID10177970
Molecular FormulaC21H26N4OS
Molecular Weight382.53 g/mol
Exact Mass382.18
IUPAC Name4-(3-heptylsulfanyl-5-methyl-1,2-oxazol-4-yl)-N-phenylpyrimidin-2-amine
SMILESCCCCCCCSc1noc(C)c1-c1ccnc(Nc2ccccc2)n1
InChIInChI=1S/C21H26N4OS/c1-3-4-5-6-10-15-27-20-19(16(2)26-25-20)18-13-14-22-21(24-18)23-17-11-8-7-9-12-17/h7-9,11-14H,3-6,10,15H2,1-2H3,(H,22,23,24)
InChIKeyPVTLEEWCZJYGEA-UHFFFAOYSA-N
XLogP6.25
TPSA63.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.53
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-heptylsulfanyl-5-methyl-1,2-oxazol-4-yl)-N-phenylpyrimidin-2-amine?
The IUPAC name of 4-(3-heptylsulfanyl-5-methyl-1,2-oxazol-4-yl)-N-phenylpyrimidin-2-amine (CID 10177970) is 4-(3-heptylsulfanyl-5-methyl-1,2-oxazol-4-yl)-N-phenylpyrimidin-2-amine.
What is the SMILES notation for 4-(3-heptylsulfanyl-5-methyl-1,2-oxazol-4-yl)-N-phenylpyrimidin-2-amine?
The canonical SMILES for 4-(3-heptylsulfanyl-5-methyl-1,2-oxazol-4-yl)-N-phenylpyrimidin-2-amine is CCCCCCCSc1noc(C)c1-c1ccnc(Nc2ccccc2)n1.
What is the InChIKey of 4-(3-heptylsulfanyl-5-methyl-1,2-oxazol-4-yl)-N-phenylpyrimidin-2-amine?
The InChIKey is PVTLEEWCZJYGEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4OS/c1-3-4-5-6-10-15-27-20-19(16(2)26-25-20)18-13-14-22-21(24-18)23-17-11-8-7-9-12-17/h7-9,11-14H,3-6,10,15H2,1-2H3,(H,22,23,24).
What are the key properties of 4-(3-heptylsulfanyl-5-methyl-1,2-oxazol-4-yl)-N-phenylpyrimidin-2-amine?
4-(3-heptylsulfanyl-5-methyl-1,2-oxazol-4-yl)-N-phenylpyrimidin-2-amine has a molecular weight of 382.53 g/mol, XLogP of 6.25, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-heptylsulfanyl-5-methyl-1,2-oxazol-4-yl)-N-phenylpyrimidin-2-amine is sourced from PubChem (CID 10177970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).