[4-[(1-acetamido-2-methylhexan-2-yl)amino]quinazolin-2-yl]-[(2,4-dimethoxyphenyl)methyl]-methyliodanuidylazanium

C27H38IN5O3 — CID 163905770

IUPAC[4-[(1-acetamido-2-methylhexan-2-yl)amino]quinazolin-2-yl]-[(2,4-dimethoxyphenyl)methyl]-methyliodanuidylazanium
SMILESCCCCC(C)(CNC(C)=O)Nc1nc([NH+](Cc2ccc(OC)cc2OC)[I-]C)nc2ccccc12
InChIInChI=1S/C27H38IN5O3/c1-7-8-15-27(3,18-29-19(2)34)32-25-22-11-9-10-12-23(22)30-26(31-25)33(28-4)17-20-13-14-21(35-5)16-24(20)36-6/h9-14,16,33H,7-8,15,17-18H2,1-6H3,(H,29,34)(H,30,31,32)
InChIKeyQNTRQMFEYNOBJV-UHFFFAOYSA-N
MW607.54 g/mol
LogP0.49
Rot. Bonds13

About [4-[(1-acetamido-2-methylhexan-2-yl)amino]quinazolin-2-yl]-[(2,4-dimethoxyphenyl)methyl]-methyliodanuidylazanium

[4-[(1-acetamido-2-methylhexan-2-yl)amino]quinazolin-2-yl]-[(2,4-dimethoxyphenyl)methyl]-methyliodanuidylazanium (PubChem CID 163905770) has the molecular formula C27H38IN5O3 and a molecular weight of 607.54 g/mol. Its IUPAC name is [4-[(1-acetamido-2-methylhexan-2-yl)amino]quinazolin-2-yl]-[(2,4-dimethoxyphenyl)methyl]-methyliodanuidylazanium.

Molecular Properties

Compound Name[4-[(1-acetamido-2-methylhexan-2-yl)amino]quinazolin-2-yl]-[(2,4-dimethoxyphenyl)methyl]-methyliodanuidylazanium
PubChem CID163905770
Molecular FormulaC27H38IN5O3
Molecular Weight607.54 g/mol
Exact Mass607.20
IUPAC Name[4-[(1-acetamido-2-methylhexan-2-yl)amino]quinazolin-2-yl]-[(2,4-dimethoxyphenyl)methyl]-methyliodanuidylazanium
SMILESCCCCC(C)(CNC(C)=O)Nc1nc([NH+](Cc2ccc(OC)cc2OC)[I-]C)nc2ccccc12
InChIInChI=1S/C27H38IN5O3/c1-7-8-15-27(3,18-29-19(2)34)32-25-22-11-9-10-12-23(22)30-26(31-25)33(28-4)17-20-13-14-21(35-5)16-24(20)36-6/h9-14,16,33H,7-8,15,17-18H2,1-6H3,(H,29,34)(H,30,31,32)
InChIKeyQNTRQMFEYNOBJV-UHFFFAOYSA-N
XLogP0.49
TPSA89.81 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.54
LogP ≤ 50.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[[2-[(2,4-dimethoxyphenyl)methylamino]pteridin-4-yl]amino]-2-methylhexyl]acetamide
CID 134305708
2-[[2-[(2,4-dimethoxyphenyl)methylamino]quinazolin-4-yl]amino]-2-methylhexan-1-ol
CID 175935294
(5R)-5-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]-5-methylnonan-2-one
CID 158486047
N-[(2R)-2-[(2-amino-7-methoxypyrido[3,2-d]pyrimidin-4-yl)amino]-2-methylhexyl]acetamide
CID 134319204
tert-butyl 4-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]-4-methyloctanoate
CID 163945113
(5R)-5-[[2-[(2,4-dimethoxyphenyl)methylamino]quinazolin-4-yl]amino]nonan-2-one
CID 157383740
N-[(2R)-2-[(2-aminopyrido[3,2-d]pyrimidin-4-yl)amino]-2-methylhexyl]acetamide
CID 122599112
N-[2-[(2-aminopteridin-4-yl)amino]-2-methylhexyl]acetamide
CID 134305672
4-[[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylhexan-2-yl]amino]-2-[(2,4-dimethoxyphenyl)methylamino]-1,5-naphthyridine-3-carboxylic acid
CID 162680472
2-chloro-N-[(2,4-dimethoxyphenyl)methyl]quinazolin-4-amine
CID 87481246
(5R)-5-[[2-[(2,4-dimethoxyphenyl)methylamino]-7-propan-2-ylpyrido[3,2-d]pyrimidin-4-yl]amino]-5-methylnonan-2-one
CID 162257149
[2-[(2,4-dimethoxyphenyl)methylamino]-4-[[(2R)-2-methyl-1-[(1-methylpyrazole-4-carbonyl)amino]hexan-2-yl]amino]pyrido[3,2-d]pyrimidin-7-yl]boronic acid
CID 174057147

Frequently Asked Questions

What is the IUPAC name of [4-[(1-acetamido-2-methylhexan-2-yl)amino]quinazolin-2-yl]-[(2,4-dimethoxyphenyl)methyl]-methyliodanuidylazanium?
The IUPAC name of [4-[(1-acetamido-2-methylhexan-2-yl)amino]quinazolin-2-yl]-[(2,4-dimethoxyphenyl)methyl]-methyliodanuidylazanium (CID 163905770) is [4-[(1-acetamido-2-methylhexan-2-yl)amino]quinazolin-2-yl]-[(2,4-dimethoxyphenyl)methyl]-methyliodanuidylazanium.
What is the SMILES notation for [4-[(1-acetamido-2-methylhexan-2-yl)amino]quinazolin-2-yl]-[(2,4-dimethoxyphenyl)methyl]-methyliodanuidylazanium?
The canonical SMILES for [4-[(1-acetamido-2-methylhexan-2-yl)amino]quinazolin-2-yl]-[(2,4-dimethoxyphenyl)methyl]-methyliodanuidylazanium is CCCCC(C)(CNC(C)=O)Nc1nc([NH+](Cc2ccc(OC)cc2OC)[I-]C)nc2ccccc12.
What is the InChIKey of [4-[(1-acetamido-2-methylhexan-2-yl)amino]quinazolin-2-yl]-[(2,4-dimethoxyphenyl)methyl]-methyliodanuidylazanium?
The InChIKey is QNTRQMFEYNOBJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38IN5O3/c1-7-8-15-27(3,18-29-19(2)34)32-25-22-11-9-10-12-23(22)30-26(31-25)33(28-4)17-20-13-14-21(35-5)16-24(20)36-6/h9-14,16,33H,7-8,15,17-18H2,1-6H3,(H,29,34)(H,30,31,32).
What are the key properties of [4-[(1-acetamido-2-methylhexan-2-yl)amino]quinazolin-2-yl]-[(2,4-dimethoxyphenyl)methyl]-methyliodanuidylazanium?
[4-[(1-acetamido-2-methylhexan-2-yl)amino]quinazolin-2-yl]-[(2,4-dimethoxyphenyl)methyl]-methyliodanuidylazanium has a molecular weight of 607.54 g/mol, XLogP of 0.49, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1-acetamido-2-methylhexan-2-yl)amino]quinazolin-2-yl]-[(2,4-dimethoxyphenyl)methyl]-methyliodanuidylazanium is sourced from PubChem (CID 163905770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).