N-cyclopentyl-5-[4-(diethylaminodiazenyl)phenyl]-2-methylpyrimidin-4-amine;N-cyclopentyl-5-(4-iodophenyl)-2-methylpyrimidin-4-amine

C36H46IN9 — CID 158042772

IUPACN-cyclopentyl-5-[4-(diethylaminodiazenyl)phenyl]-2-methylpyrimidin-4-amine;N-cyclopentyl-5-(4-iodophenyl)-2-methylpyrimidin-4-amine
SMILESCCN(CC)/N=N/c1ccc(-c2cnc(C)nc2NC2CCCC2)cc1.Cc1ncc(-c2ccc(I)cc2)c(NC2CCCC2)n1
InChIInChI=1S/C20H28N6.C16H18IN3/c1-4-26(5-2)25-24-18-12-10-16(11-13-18)19-14-21-15(3)22-20(19)23-17-8-6-7-9-17;1-11-18-10-15(12-6-8-13(17)9-7-12)16(19-11)20-14-4-2-3-5-14/h10-14,17H,4-9H2,1-3H3,(H,21,22,23);6-10,14H,2-5H2,1H3,(H,18,19,20)/b25-24+;
InChIKeyFINYXLDBKYJQAX-QREUMGABSA-N
MW731.73 g/mol
LogP9.56
Rot. Bonds10

About N-cyclopentyl-5-[4-(diethylaminodiazenyl)phenyl]-2-methylpyrimidin-4-amine;N-cyclopentyl-5-(4-iodophenyl)-2-methylpyrimidin-4-amine

N-cyclopentyl-5-[4-(diethylaminodiazenyl)phenyl]-2-methylpyrimidin-4-amine;N-cyclopentyl-5-(4-iodophenyl)-2-methylpyrimidin-4-amine (PubChem CID 158042772) has the molecular formula C36H46IN9 and a molecular weight of 731.73 g/mol. Its IUPAC name is N-cyclopentyl-5-[4-(diethylaminodiazenyl)phenyl]-2-methylpyrimidin-4-amine;N-cyclopentyl-5-(4-iodophenyl)-2-methylpyrimidin-4-amine.

Molecular Properties

Compound NameN-cyclopentyl-5-[4-(diethylaminodiazenyl)phenyl]-2-methylpyrimidin-4-amine;N-cyclopentyl-5-(4-iodophenyl)-2-methylpyrimidin-4-amine
PubChem CID158042772
Molecular FormulaC36H46IN9
Molecular Weight731.73 g/mol
Exact Mass731.29
IUPAC NameN-cyclopentyl-5-[4-(diethylaminodiazenyl)phenyl]-2-methylpyrimidin-4-amine;N-cyclopentyl-5-(4-iodophenyl)-2-methylpyrimidin-4-amine
SMILESCCN(CC)/N=N/c1ccc(-c2cnc(C)nc2NC2CCCC2)cc1.Cc1ncc(-c2ccc(I)cc2)c(NC2CCCC2)n1
InChIInChI=1S/C20H28N6.C16H18IN3/c1-4-26(5-2)25-24-18-12-10-16(11-13-18)19-14-21-15(3)22-20(19)23-17-8-6-7-9-17;1-11-18-10-15(12-6-8-13(17)9-7-12)16(19-11)20-14-4-2-3-5-14/h10-14,17H,4-9H2,1-3H3,(H,21,22,23);6-10,14H,2-5H2,1H3,(H,18,19,20)/b25-24+;
InChIKeyFINYXLDBKYJQAX-QREUMGABSA-N
XLogP9.56
TPSA103.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.73
LogP ≤ 59.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-5-[4-(diethylaminodiazenyl)phenyl]-2-methylpyrimidin-4-amine;N-cyclopentyl-5-(4-iodophenyl)-2-methylpyrimidin-4-amine?
The IUPAC name of N-cyclopentyl-5-[4-(diethylaminodiazenyl)phenyl]-2-methylpyrimidin-4-amine;N-cyclopentyl-5-(4-iodophenyl)-2-methylpyrimidin-4-amine (CID 158042772) is N-cyclopentyl-5-[4-(diethylaminodiazenyl)phenyl]-2-methylpyrimidin-4-amine;N-cyclopentyl-5-(4-iodophenyl)-2-methylpyrimidin-4-amine.
What is the SMILES notation for N-cyclopentyl-5-[4-(diethylaminodiazenyl)phenyl]-2-methylpyrimidin-4-amine;N-cyclopentyl-5-(4-iodophenyl)-2-methylpyrimidin-4-amine?
The canonical SMILES for N-cyclopentyl-5-[4-(diethylaminodiazenyl)phenyl]-2-methylpyrimidin-4-amine;N-cyclopentyl-5-(4-iodophenyl)-2-methylpyrimidin-4-amine is CCN(CC)/N=N/c1ccc(-c2cnc(C)nc2NC2CCCC2)cc1.Cc1ncc(-c2ccc(I)cc2)c(NC2CCCC2)n1.
What is the InChIKey of N-cyclopentyl-5-[4-(diethylaminodiazenyl)phenyl]-2-methylpyrimidin-4-amine;N-cyclopentyl-5-(4-iodophenyl)-2-methylpyrimidin-4-amine?
The InChIKey is FINYXLDBKYJQAX-QREUMGABSA-N. The full InChI is InChI=1S/C20H28N6.C16H18IN3/c1-4-26(5-2)25-24-18-12-10-16(11-13-18)19-14-21-15(3)22-20(19)23-17-8-6-7-9-17;1-11-18-10-15(12-6-8-13(17)9-7-12)16(19-11)20-14-4-2-3-5-14/h10-14,17H,4-9H2,1-3H3,(H,21,22,23);6-10,14H,2-5H2,1H3,(H,18,19,20)/b25-24+;.
What are the key properties of N-cyclopentyl-5-[4-(diethylaminodiazenyl)phenyl]-2-methylpyrimidin-4-amine;N-cyclopentyl-5-(4-iodophenyl)-2-methylpyrimidin-4-amine?
N-cyclopentyl-5-[4-(diethylaminodiazenyl)phenyl]-2-methylpyrimidin-4-amine;N-cyclopentyl-5-(4-iodophenyl)-2-methylpyrimidin-4-amine has a molecular weight of 731.73 g/mol, XLogP of 9.56, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-5-[4-(diethylaminodiazenyl)phenyl]-2-methylpyrimidin-4-amine;N-cyclopentyl-5-(4-iodophenyl)-2-methylpyrimidin-4-amine is sourced from PubChem (CID 158042772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).