2-N,2-N-dibutyl-5-(4-propan-2-ylphenyl)sulfonylpyrimidine-2,4-diamine

C21H32N4O2S — CID 53490632

IUPAC2-N,2-N-dibutyl-5-(4-propan-2-ylphenyl)sulfonylpyrimidine-2,4-diamine
SMILESCCCCN(CCCC)c1ncc(S(=O)(=O)c2ccc(C(C)C)cc2)c(N)n1
InChIInChI=1S/C21H32N4O2S/c1-5-7-13-25(14-8-6-2)21-23-15-19(20(22)24-21)28(26,27)18-11-9-17(10-12-18)16(3)4/h9-12,15-16H,5-8,13-14H2,1-4H3,(H2,22,23,24)
InChIKeyBZXDWECMFRZKOF-UHFFFAOYSA-N
MW404.58 g/mol
LogP4.42
Rot. Bonds10

About 2-N,2-N-dibutyl-5-(4-propan-2-ylphenyl)sulfonylpyrimidine-2,4-diamine

2-N,2-N-dibutyl-5-(4-propan-2-ylphenyl)sulfonylpyrimidine-2,4-diamine (PubChem CID 53490632) has the molecular formula C21H32N4O2S and a molecular weight of 404.58 g/mol. Its IUPAC name is 2-N,2-N-dibutyl-5-(4-propan-2-ylphenyl)sulfonylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N,2-N-dibutyl-5-(4-propan-2-ylphenyl)sulfonylpyrimidine-2,4-diamine
PubChem CID53490632
Molecular FormulaC21H32N4O2S
Molecular Weight404.58 g/mol
Exact Mass404.22
IUPAC Name2-N,2-N-dibutyl-5-(4-propan-2-ylphenyl)sulfonylpyrimidine-2,4-diamine
SMILESCCCCN(CCCC)c1ncc(S(=O)(=O)c2ccc(C(C)C)cc2)c(N)n1
InChIInChI=1S/C21H32N4O2S/c1-5-7-13-25(14-8-6-2)21-23-15-19(20(22)24-21)28(26,27)18-11-9-17(10-12-18)16(3)4/h9-12,15-16H,5-8,13-14H2,1-4H3,(H2,22,23,24)
InChIKeyBZXDWECMFRZKOF-UHFFFAOYSA-N
XLogP4.42
TPSA89.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.58
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-N,2-N-dibutyl-5-(4-propan-2-ylphenyl)sulfonylpyrimidine-2,4-diamine?
The IUPAC name of 2-N,2-N-dibutyl-5-(4-propan-2-ylphenyl)sulfonylpyrimidine-2,4-diamine (CID 53490632) is 2-N,2-N-dibutyl-5-(4-propan-2-ylphenyl)sulfonylpyrimidine-2,4-diamine.
What is the SMILES notation for 2-N,2-N-dibutyl-5-(4-propan-2-ylphenyl)sulfonylpyrimidine-2,4-diamine?
The canonical SMILES for 2-N,2-N-dibutyl-5-(4-propan-2-ylphenyl)sulfonylpyrimidine-2,4-diamine is CCCCN(CCCC)c1ncc(S(=O)(=O)c2ccc(C(C)C)cc2)c(N)n1.
What is the InChIKey of 2-N,2-N-dibutyl-5-(4-propan-2-ylphenyl)sulfonylpyrimidine-2,4-diamine?
The InChIKey is BZXDWECMFRZKOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O2S/c1-5-7-13-25(14-8-6-2)21-23-15-19(20(22)24-21)28(26,27)18-11-9-17(10-12-18)16(3)4/h9-12,15-16H,5-8,13-14H2,1-4H3,(H2,22,23,24).
What are the key properties of 2-N,2-N-dibutyl-5-(4-propan-2-ylphenyl)sulfonylpyrimidine-2,4-diamine?
2-N,2-N-dibutyl-5-(4-propan-2-ylphenyl)sulfonylpyrimidine-2,4-diamine has a molecular weight of 404.58 g/mol, XLogP of 4.42, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,2-N-dibutyl-5-(4-propan-2-ylphenyl)sulfonylpyrimidine-2,4-diamine is sourced from PubChem (CID 53490632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).