N-[7-iodo-6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)quinazolin-4-yl]-N',N'-dimethylethane-1,2-diamine

C19H29IN6O — CID 162761660

IUPACN-[7-iodo-6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)quinazolin-4-yl]-N',N'-dimethylethane-1,2-diamine
SMILESCOc1cc2c(NCCN(C)C)nc(N3CCCN(C)CC3)nc2cc1I
InChIInChI=1S/C19H29IN6O/c1-24(2)9-6-21-18-14-12-17(27-4)15(20)13-16(14)22-19(23-18)26-8-5-7-25(3)10-11-26/h12-13H,5-11H2,1-4H3,(H,21,22,23)
InChIKeyBAVGTUMEIHCEEI-UHFFFAOYSA-N
MW484.39 g/mol
LogP2.36
Rot. Bonds6

About N-[7-iodo-6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)quinazolin-4-yl]-N',N'-dimethylethane-1,2-diamine

N-[7-iodo-6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)quinazolin-4-yl]-N',N'-dimethylethane-1,2-diamine (PubChem CID 162761660) has the molecular formula C19H29IN6O and a molecular weight of 484.39 g/mol. Its IUPAC name is N-[7-iodo-6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)quinazolin-4-yl]-N',N'-dimethylethane-1,2-diamine.

Molecular Properties

Compound NameN-[7-iodo-6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)quinazolin-4-yl]-N',N'-dimethylethane-1,2-diamine
PubChem CID162761660
Molecular FormulaC19H29IN6O
Molecular Weight484.39 g/mol
Exact Mass484.14
IUPAC NameN-[7-iodo-6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)quinazolin-4-yl]-N',N'-dimethylethane-1,2-diamine
SMILESCOc1cc2c(NCCN(C)C)nc(N3CCCN(C)CC3)nc2cc1I
InChIInChI=1S/C19H29IN6O/c1-24(2)9-6-21-18-14-12-17(27-4)15(20)13-16(14)22-19(23-18)26-8-5-7-25(3)10-11-26/h12-13H,5-11H2,1-4H3,(H,21,22,23)
InChIKeyBAVGTUMEIHCEEI-UHFFFAOYSA-N
XLogP2.36
TPSA56.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.39
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[7-iodo-6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)quinazolin-4-yl]-N',N'-dimethylethane-1,2-diamine?
The IUPAC name of N-[7-iodo-6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)quinazolin-4-yl]-N',N'-dimethylethane-1,2-diamine (CID 162761660) is N-[7-iodo-6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)quinazolin-4-yl]-N',N'-dimethylethane-1,2-diamine.
What is the SMILES notation for N-[7-iodo-6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)quinazolin-4-yl]-N',N'-dimethylethane-1,2-diamine?
The canonical SMILES for N-[7-iodo-6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)quinazolin-4-yl]-N',N'-dimethylethane-1,2-diamine is COc1cc2c(NCCN(C)C)nc(N3CCCN(C)CC3)nc2cc1I.
What is the InChIKey of N-[7-iodo-6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)quinazolin-4-yl]-N',N'-dimethylethane-1,2-diamine?
The InChIKey is BAVGTUMEIHCEEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29IN6O/c1-24(2)9-6-21-18-14-12-17(27-4)15(20)13-16(14)22-19(23-18)26-8-5-7-25(3)10-11-26/h12-13H,5-11H2,1-4H3,(H,21,22,23).
What are the key properties of N-[7-iodo-6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)quinazolin-4-yl]-N',N'-dimethylethane-1,2-diamine?
N-[7-iodo-6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)quinazolin-4-yl]-N',N'-dimethylethane-1,2-diamine has a molecular weight of 484.39 g/mol, XLogP of 2.36, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-iodo-6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)quinazolin-4-yl]-N',N'-dimethylethane-1,2-diamine is sourced from PubChem (CID 162761660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).