4-N-butan-2-yl-2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-phenylpyrimidine-2,4-diamine

C22H24N4O2 — CID 112933971

IUPAC4-N-butan-2-yl-2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-phenylpyrimidine-2,4-diamine
SMILESCCC(C)Nc1cc(-c2ccccc2)nc(Nc2ccc3c(c2)OCCO3)n1
InChIInChI=1S/C22H24N4O2/c1-3-15(2)23-21-14-18(16-7-5-4-6-8-16)25-22(26-21)24-17-9-10-19-20(13-17)28-12-11-27-19/h4-10,13-15H,3,11-12H2,1-2H3,(H2,23,24,25,26)
InChIKeyCJGNQYNJNXTEBE-UHFFFAOYSA-N
MW376.46 g/mol
LogP4.87
Rot. Bonds6

About 4-N-butan-2-yl-2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-phenylpyrimidine-2,4-diamine

4-N-butan-2-yl-2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-phenylpyrimidine-2,4-diamine (PubChem CID 112933971) has the molecular formula C22H24N4O2 and a molecular weight of 376.46 g/mol. Its IUPAC name is 4-N-butan-2-yl-2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-phenylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-butan-2-yl-2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-phenylpyrimidine-2,4-diamine
PubChem CID112933971
Molecular FormulaC22H24N4O2
Molecular Weight376.46 g/mol
Exact Mass376.19
IUPAC Name4-N-butan-2-yl-2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-phenylpyrimidine-2,4-diamine
SMILESCCC(C)Nc1cc(-c2ccccc2)nc(Nc2ccc3c(c2)OCCO3)n1
InChIInChI=1S/C22H24N4O2/c1-3-15(2)23-21-14-18(16-7-5-4-6-8-16)25-22(26-21)24-17-9-10-19-20(13-17)28-12-11-27-19/h4-10,13-15H,3,11-12H2,1-2H3,(H2,23,24,25,26)
InChIKeyCJGNQYNJNXTEBE-UHFFFAOYSA-N
XLogP4.87
TPSA68.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-N-butan-2-yl-2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-phenylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-butan-2-yl-2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-phenylpyrimidine-2,4-diamine (CID 112933971) is 4-N-butan-2-yl-2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-phenylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-butan-2-yl-2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-phenylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-butan-2-yl-2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-phenylpyrimidine-2,4-diamine is CCC(C)Nc1cc(-c2ccccc2)nc(Nc2ccc3c(c2)OCCO3)n1.
What is the InChIKey of 4-N-butan-2-yl-2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-phenylpyrimidine-2,4-diamine?
The InChIKey is CJGNQYNJNXTEBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O2/c1-3-15(2)23-21-14-18(16-7-5-4-6-8-16)25-22(26-21)24-17-9-10-19-20(13-17)28-12-11-27-19/h4-10,13-15H,3,11-12H2,1-2H3,(H2,23,24,25,26).
What are the key properties of 4-N-butan-2-yl-2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-phenylpyrimidine-2,4-diamine?
4-N-butan-2-yl-2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-phenylpyrimidine-2,4-diamine has a molecular weight of 376.46 g/mol, XLogP of 4.87, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-butan-2-yl-2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-phenylpyrimidine-2,4-diamine is sourced from PubChem (CID 112933971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).