6-iodo-N-[4-(4-methylpiperidin-1-yl)phenyl]quinazolin-4-amine

C20H21IN4 — CID 23822629

IUPAC6-iodo-N-[4-(4-methylpiperidin-1-yl)phenyl]quinazolin-4-amine
SMILESCC1CCN(c2ccc(Nc3ncnc4ccc(I)cc34)cc2)CC1
InChIInChI=1S/C20H21IN4/c1-14-8-10-25(11-9-14)17-5-3-16(4-6-17)24-20-18-12-15(21)2-7-19(18)22-13-23-20/h2-7,12-14H,8-11H2,1H3,(H,22,23,24)
InChIKeyCJSIGCJTZLIBLP-UHFFFAOYSA-N
MW444.32 g/mol
LogP5.21
Rot. Bonds3

About 6-iodo-N-[4-(4-methylpiperidin-1-yl)phenyl]quinazolin-4-amine

6-iodo-N-[4-(4-methylpiperidin-1-yl)phenyl]quinazolin-4-amine (PubChem CID 23822629) has the molecular formula C20H21IN4 and a molecular weight of 444.32 g/mol. Its IUPAC name is 6-iodo-N-[4-(4-methylpiperidin-1-yl)phenyl]quinazolin-4-amine.

Molecular Properties

Compound Name6-iodo-N-[4-(4-methylpiperidin-1-yl)phenyl]quinazolin-4-amine
PubChem CID23822629
Molecular FormulaC20H21IN4
Molecular Weight444.32 g/mol
Exact Mass444.08
IUPAC Name6-iodo-N-[4-(4-methylpiperidin-1-yl)phenyl]quinazolin-4-amine
SMILESCC1CCN(c2ccc(Nc3ncnc4ccc(I)cc34)cc2)CC1
InChIInChI=1S/C20H21IN4/c1-14-8-10-25(11-9-14)17-5-3-16(4-6-17)24-20-18-12-15(21)2-7-19(18)22-13-23-20/h2-7,12-14H,8-11H2,1H3,(H,22,23,24)
InChIKeyCJSIGCJTZLIBLP-UHFFFAOYSA-N
XLogP5.21
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.32
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-iodo-N-[4-(4-methylpiperidin-1-yl)phenyl]quinazolin-4-amine?
The IUPAC name of 6-iodo-N-[4-(4-methylpiperidin-1-yl)phenyl]quinazolin-4-amine (CID 23822629) is 6-iodo-N-[4-(4-methylpiperidin-1-yl)phenyl]quinazolin-4-amine.
What is the SMILES notation for 6-iodo-N-[4-(4-methylpiperidin-1-yl)phenyl]quinazolin-4-amine?
The canonical SMILES for 6-iodo-N-[4-(4-methylpiperidin-1-yl)phenyl]quinazolin-4-amine is CC1CCN(c2ccc(Nc3ncnc4ccc(I)cc34)cc2)CC1.
What is the InChIKey of 6-iodo-N-[4-(4-methylpiperidin-1-yl)phenyl]quinazolin-4-amine?
The InChIKey is CJSIGCJTZLIBLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21IN4/c1-14-8-10-25(11-9-14)17-5-3-16(4-6-17)24-20-18-12-15(21)2-7-19(18)22-13-23-20/h2-7,12-14H,8-11H2,1H3,(H,22,23,24).
What are the key properties of 6-iodo-N-[4-(4-methylpiperidin-1-yl)phenyl]quinazolin-4-amine?
6-iodo-N-[4-(4-methylpiperidin-1-yl)phenyl]quinazolin-4-amine has a molecular weight of 444.32 g/mol, XLogP of 5.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-iodo-N-[4-(4-methylpiperidin-1-yl)phenyl]quinazolin-4-amine is sourced from PubChem (CID 23822629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).