N,N-diethyl-5-(4-methylphenyl)sulfonyl-2-phenylpyrimidin-4-amine

C21H23N3O2S — CID 1488911

IUPACN,N-diethyl-5-(4-methylphenyl)sulfonyl-2-phenylpyrimidin-4-amine
SMILESCCN(CC)c1nc(-c2ccccc2)ncc1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H23N3O2S/c1-4-24(5-2)21-19(27(25,26)18-13-11-16(3)12-14-18)15-22-20(23-21)17-9-7-6-8-10-17/h6-15H,4-5H2,1-3H3
InChIKeyRXAQMQYOIAFNIL-UHFFFAOYSA-N
MW381.50 g/mol
LogP4.13
Rot. Bonds6

About N,N-diethyl-5-(4-methylphenyl)sulfonyl-2-phenylpyrimidin-4-amine

N,N-diethyl-5-(4-methylphenyl)sulfonyl-2-phenylpyrimidin-4-amine (PubChem CID 1488911) has the molecular formula C21H23N3O2S and a molecular weight of 381.50 g/mol. Its IUPAC name is N,N-diethyl-5-(4-methylphenyl)sulfonyl-2-phenylpyrimidin-4-amine.

Molecular Properties

Compound NameN,N-diethyl-5-(4-methylphenyl)sulfonyl-2-phenylpyrimidin-4-amine
PubChem CID1488911
Molecular FormulaC21H23N3O2S
Molecular Weight381.50 g/mol
Exact Mass381.15
IUPAC NameN,N-diethyl-5-(4-methylphenyl)sulfonyl-2-phenylpyrimidin-4-amine
SMILESCCN(CC)c1nc(-c2ccccc2)ncc1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H23N3O2S/c1-4-24(5-2)21-19(27(25,26)18-13-11-16(3)12-14-18)15-22-20(23-21)17-9-7-6-8-10-17/h6-15H,4-5H2,1-3H3
InChIKeyRXAQMQYOIAFNIL-UHFFFAOYSA-N
XLogP4.13
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-5-(4-methylphenyl)sulfonyl-2-phenylpyrimidin-4-amine?
The IUPAC name of N,N-diethyl-5-(4-methylphenyl)sulfonyl-2-phenylpyrimidin-4-amine (CID 1488911) is N,N-diethyl-5-(4-methylphenyl)sulfonyl-2-phenylpyrimidin-4-amine.
What is the SMILES notation for N,N-diethyl-5-(4-methylphenyl)sulfonyl-2-phenylpyrimidin-4-amine?
The canonical SMILES for N,N-diethyl-5-(4-methylphenyl)sulfonyl-2-phenylpyrimidin-4-amine is CCN(CC)c1nc(-c2ccccc2)ncc1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N,N-diethyl-5-(4-methylphenyl)sulfonyl-2-phenylpyrimidin-4-amine?
The InChIKey is RXAQMQYOIAFNIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2S/c1-4-24(5-2)21-19(27(25,26)18-13-11-16(3)12-14-18)15-22-20(23-21)17-9-7-6-8-10-17/h6-15H,4-5H2,1-3H3.
What are the key properties of N,N-diethyl-5-(4-methylphenyl)sulfonyl-2-phenylpyrimidin-4-amine?
N,N-diethyl-5-(4-methylphenyl)sulfonyl-2-phenylpyrimidin-4-amine has a molecular weight of 381.50 g/mol, XLogP of 4.13, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-5-(4-methylphenyl)sulfonyl-2-phenylpyrimidin-4-amine is sourced from PubChem (CID 1488911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).