4-N-benzyl-2-N-cyclohexa-1,5-dien-1-ylquinazoline-2,4-diamine;molecular hydrogen

C21H24N4 — CID 142474336

IUPAC4-N-benzyl-2-N-cyclohexa-1,5-dien-1-ylquinazoline-2,4-diamine;molecular hydrogen
SMILESC1=CC(Nc2nc(NCc3ccccc3)c3ccccc3n2)=CCC1.[H][H].[H][H]
InChIInChI=1S/C21H20N4.2H2/c1-3-9-16(10-4-1)15-22-20-18-13-7-8-14-19(18)24-21(25-20)23-17-11-5-2-6-12-17;;/h1,3-5,7-14H,2,6,15H2,(H2,22,23,24,25);2*1H
InChIKeyCEDZFOKOAMQWRF-UHFFFAOYSA-N
MW332.45 g/mol
LogP5.38
Rot. Bonds5

About 4-N-benzyl-2-N-cyclohexa-1,5-dien-1-ylquinazoline-2,4-diamine;molecular hydrogen

4-N-benzyl-2-N-cyclohexa-1,5-dien-1-ylquinazoline-2,4-diamine;molecular hydrogen (PubChem CID 142474336) has the molecular formula C21H24N4 and a molecular weight of 332.45 g/mol. Its IUPAC name is 4-N-benzyl-2-N-cyclohexa-1,5-dien-1-ylquinazoline-2,4-diamine;molecular hydrogen.

Molecular Properties

Compound Name4-N-benzyl-2-N-cyclohexa-1,5-dien-1-ylquinazoline-2,4-diamine;molecular hydrogen
PubChem CID142474336
Molecular FormulaC21H24N4
Molecular Weight332.45 g/mol
Exact Mass332.20
IUPAC Name4-N-benzyl-2-N-cyclohexa-1,5-dien-1-ylquinazoline-2,4-diamine;molecular hydrogen
SMILESC1=CC(Nc2nc(NCc3ccccc3)c3ccccc3n2)=CCC1.[H][H].[H][H]
InChIInChI=1S/C21H20N4.2H2/c1-3-9-16(10-4-1)15-22-20-18-13-7-8-14-19(18)24-21(25-20)23-17-11-5-2-6-12-17;;/h1,3-5,7-14H,2,6,15H2,(H2,22,23,24,25);2*1H
InChIKeyCEDZFOKOAMQWRF-UHFFFAOYSA-N
XLogP5.38
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.45
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-N-benzyl-2-N-cyclohexa-1,5-dien-1-ylquinazoline-2,4-diamine;molecular hydrogen?
The IUPAC name of 4-N-benzyl-2-N-cyclohexa-1,5-dien-1-ylquinazoline-2,4-diamine;molecular hydrogen (CID 142474336) is 4-N-benzyl-2-N-cyclohexa-1,5-dien-1-ylquinazoline-2,4-diamine;molecular hydrogen.
What is the SMILES notation for 4-N-benzyl-2-N-cyclohexa-1,5-dien-1-ylquinazoline-2,4-diamine;molecular hydrogen?
The canonical SMILES for 4-N-benzyl-2-N-cyclohexa-1,5-dien-1-ylquinazoline-2,4-diamine;molecular hydrogen is C1=CC(Nc2nc(NCc3ccccc3)c3ccccc3n2)=CCC1.[H][H].[H][H].
What is the InChIKey of 4-N-benzyl-2-N-cyclohexa-1,5-dien-1-ylquinazoline-2,4-diamine;molecular hydrogen?
The InChIKey is CEDZFOKOAMQWRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4.2H2/c1-3-9-16(10-4-1)15-22-20-18-13-7-8-14-19(18)24-21(25-20)23-17-11-5-2-6-12-17;;/h1,3-5,7-14H,2,6,15H2,(H2,22,23,24,25);2*1H.
What are the key properties of 4-N-benzyl-2-N-cyclohexa-1,5-dien-1-ylquinazoline-2,4-diamine;molecular hydrogen?
4-N-benzyl-2-N-cyclohexa-1,5-dien-1-ylquinazoline-2,4-diamine;molecular hydrogen has a molecular weight of 332.45 g/mol, XLogP of 5.38, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-benzyl-2-N-cyclohexa-1,5-dien-1-ylquinazoline-2,4-diamine;molecular hydrogen is sourced from PubChem (CID 142474336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).