4-N-cyclopentyl-2-N-[(2-iodo-6-phenoxyphenyl)methyl]quinazoline-2,4-diamine

C26H25IN4O — CID 71121510

IUPAC4-N-cyclopentyl-2-N-[(2-iodo-6-phenoxyphenyl)methyl]quinazoline-2,4-diamine
SMILESIc1cccc(Oc2ccccc2)c1CNc1nc(NC2CCCC2)c2ccccc2n1
InChIInChI=1S/C26H25IN4O/c27-22-14-8-16-24(32-19-11-2-1-3-12-19)21(22)17-28-26-30-23-15-7-6-13-20(23)25(31-26)29-18-9-4-5-10-18/h1-3,6-8,11-16,18H,4-5,9-10,17H2,(H2,28,29,30,31)
InChIKeyWTYUBACGLDQBTH-UHFFFAOYSA-N
MW536.42 g/mol
LogP6.99
Rot. Bonds7

About 4-N-cyclopentyl-2-N-[(2-iodo-6-phenoxyphenyl)methyl]quinazoline-2,4-diamine

4-N-cyclopentyl-2-N-[(2-iodo-6-phenoxyphenyl)methyl]quinazoline-2,4-diamine (PubChem CID 71121510) has the molecular formula C26H25IN4O and a molecular weight of 536.42 g/mol. Its IUPAC name is 4-N-cyclopentyl-2-N-[(2-iodo-6-phenoxyphenyl)methyl]quinazoline-2,4-diamine.

Molecular Properties

Compound Name4-N-cyclopentyl-2-N-[(2-iodo-6-phenoxyphenyl)methyl]quinazoline-2,4-diamine
PubChem CID71121510
Molecular FormulaC26H25IN4O
Molecular Weight536.42 g/mol
Exact Mass536.11
IUPAC Name4-N-cyclopentyl-2-N-[(2-iodo-6-phenoxyphenyl)methyl]quinazoline-2,4-diamine
SMILESIc1cccc(Oc2ccccc2)c1CNc1nc(NC2CCCC2)c2ccccc2n1
InChIInChI=1S/C26H25IN4O/c27-22-14-8-16-24(32-19-11-2-1-3-12-19)21(22)17-28-26-30-23-15-7-6-13-20(23)25(31-26)29-18-9-4-5-10-18/h1-3,6-8,11-16,18H,4-5,9-10,17H2,(H2,28,29,30,31)
InChIKeyWTYUBACGLDQBTH-UHFFFAOYSA-N
XLogP6.99
TPSA59.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.42
LogP ≤ 56.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-N-cyclopentyl-2-N-[(2-iodo-6-phenoxyphenyl)methyl]quinazoline-2,4-diamine?
The IUPAC name of 4-N-cyclopentyl-2-N-[(2-iodo-6-phenoxyphenyl)methyl]quinazoline-2,4-diamine (CID 71121510) is 4-N-cyclopentyl-2-N-[(2-iodo-6-phenoxyphenyl)methyl]quinazoline-2,4-diamine.
What is the SMILES notation for 4-N-cyclopentyl-2-N-[(2-iodo-6-phenoxyphenyl)methyl]quinazoline-2,4-diamine?
The canonical SMILES for 4-N-cyclopentyl-2-N-[(2-iodo-6-phenoxyphenyl)methyl]quinazoline-2,4-diamine is Ic1cccc(Oc2ccccc2)c1CNc1nc(NC2CCCC2)c2ccccc2n1.
What is the InChIKey of 4-N-cyclopentyl-2-N-[(2-iodo-6-phenoxyphenyl)methyl]quinazoline-2,4-diamine?
The InChIKey is WTYUBACGLDQBTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25IN4O/c27-22-14-8-16-24(32-19-11-2-1-3-12-19)21(22)17-28-26-30-23-15-7-6-13-20(23)25(31-26)29-18-9-4-5-10-18/h1-3,6-8,11-16,18H,4-5,9-10,17H2,(H2,28,29,30,31).
What are the key properties of 4-N-cyclopentyl-2-N-[(2-iodo-6-phenoxyphenyl)methyl]quinazoline-2,4-diamine?
4-N-cyclopentyl-2-N-[(2-iodo-6-phenoxyphenyl)methyl]quinazoline-2,4-diamine has a molecular weight of 536.42 g/mol, XLogP of 6.99, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-cyclopentyl-2-N-[(2-iodo-6-phenoxyphenyl)methyl]quinazoline-2,4-diamine is sourced from PubChem (CID 71121510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).