2-chloro-6-(3-methoxyphenyl)-N-methylquinazolin-4-amine;hydrogen peroxide;6-(3-methoxyphenyl)-N-methyl-2-pyrimidin-5-ylquinazolin-4-amine;propane;pyrimidin-5-ylboronic acid

C43H46BClN10O6 — CID 159240503

IUPAC2-chloro-6-(3-methoxyphenyl)-N-methylquinazolin-4-amine;hydrogen peroxide;6-(3-methoxyphenyl)-N-methyl-2-pyrimidin-5-ylquinazolin-4-amine;propane;pyrimidin-5-ylboronic acid
SMILESCCC.CNc1nc(-c2cncnc2)nc2ccc(-c3cccc(OC)c3)cc12.CNc1nc(Cl)nc2ccc(-c3cccc(OC)c3)cc12.OB(O)c1cncnc1.OO
InChIInChI=1S/C20H17N5O.C16H14ClN3O.C4H5BN2O2.C3H8.H2O2/c1-21-20-17-9-14(13-4-3-5-16(8-13)26-2)6-7-18(17)24-19(25-20)15-10-22-12-23-11-15;1-18-15-13-9-11(6-7-14(13)19-16(17)20-15)10-4-3-5-12(8-10)21-2;8-5(9)4-1-6-3-7-2-4;1-3-2;1-2/h3-12H,1-2H3,(H,21,24,25);3-9H,1-2H3,(H,18,19,20);1-3,8-9H;3H2,1-2H3;1-2H
InChIKeyKUAKVTMQKTUJBT-UHFFFAOYSA-N
MW845.17 g/mol
LogP7.39
Rot. Bonds8

About 2-chloro-6-(3-methoxyphenyl)-N-methylquinazolin-4-amine;hydrogen peroxide;6-(3-methoxyphenyl)-N-methyl-2-pyrimidin-5-ylquinazolin-4-amine;propane;pyrimidin-5-ylboronic acid

2-chloro-6-(3-methoxyphenyl)-N-methylquinazolin-4-amine;hydrogen peroxide;6-(3-methoxyphenyl)-N-methyl-2-pyrimidin-5-ylquinazolin-4-amine;propane;pyrimidin-5-ylboronic acid (PubChem CID 159240503) has the molecular formula C43H46BClN10O6 and a molecular weight of 845.17 g/mol. Its IUPAC name is 2-chloro-6-(3-methoxyphenyl)-N-methylquinazolin-4-amine;hydrogen peroxide;6-(3-methoxyphenyl)-N-methyl-2-pyrimidin-5-ylquinazolin-4-amine;propane;pyrimidin-5-ylboronic acid.

Molecular Properties

Compound Name2-chloro-6-(3-methoxyphenyl)-N-methylquinazolin-4-amine;hydrogen peroxide;6-(3-methoxyphenyl)-N-methyl-2-pyrimidin-5-ylquinazolin-4-amine;propane;pyrimidin-5-ylboronic acid
PubChem CID159240503
Molecular FormulaC43H46BClN10O6
Molecular Weight845.17 g/mol
Exact Mass844.34
IUPAC Name2-chloro-6-(3-methoxyphenyl)-N-methylquinazolin-4-amine;hydrogen peroxide;6-(3-methoxyphenyl)-N-methyl-2-pyrimidin-5-ylquinazolin-4-amine;propane;pyrimidin-5-ylboronic acid
SMILESCCC.CNc1nc(-c2cncnc2)nc2ccc(-c3cccc(OC)c3)cc12.CNc1nc(Cl)nc2ccc(-c3cccc(OC)c3)cc12.OB(O)c1cncnc1.OO
InChIInChI=1S/C20H17N5O.C16H14ClN3O.C4H5BN2O2.C3H8.H2O2/c1-21-20-17-9-14(13-4-3-5-16(8-13)26-2)6-7-18(17)24-19(25-20)15-10-22-12-23-11-15;1-18-15-13-9-11(6-7-14(13)19-16(17)20-15)10-4-3-5-12(8-10)21-2;8-5(9)4-1-6-3-7-2-4;1-3-2;1-2/h3-12H,1-2H3,(H,21,24,25);3-9H,1-2H3,(H,18,19,20);1-3,8-9H;3H2,1-2H3;1-2H
InChIKeyKUAKVTMQKTUJBT-UHFFFAOYSA-N
XLogP7.39
TPSA226.56 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms61
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500845.17
LogP ≤ 57.39
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze 2-chloro-6-(3-methoxyphenyl)-N-methylquinazolin-4-amine;hydrogen peroxide;6-(3-methoxyphenyl)-N-methyl-2-pyrimidin-5-ylquinazolin-4-amine;propane;pyrimidin-5-ylboronic acid with MolForge

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Related Compounds

6-(3-methoxyphenyl)-N-phenylquinazolin-4-amine
CID 3234753
m-Anisyl-[2-(3-pyridyl)quinazolin-4-yl]amine
CID 16196718
P-gp inhibitor 1
CID 132822387
6-(3-methoxyphenyl)-N-(2-morpholin-4-ylethyl)quinazolin-4-amine
CID 3232591
N-(2-methoxyethyl)-6-(3-methoxyphenyl)quinazolin-4-amine
CID 3232599
6-(3-methoxyphenyl)-N-methylquinazolin-4-amine
CID 3232619
N-benzyl-6-(2-methoxyphenyl)quinazolin-4-amine
CID 3232806
6-(3-Methoxyphenyl)-4-piperazin-1-ylquinazoline
CID 3233508
6-(3-methoxyphenyl)-N-[(5-methylpyrazin-2-yl)methyl]quinazolin-4-amine
CID 3233843
N-benzyl-6-(3-methoxyphenyl)quinazolin-4-amine
CID 3233879
6-[4-(dimethylamino)phenyl]-N-[(2-methoxyphenyl)methyl]quinazolin-4-amine
CID 3234087
6-(2-methoxyphenyl)-N-piperidin-4-ylquinazolin-4-amine
CID 3234134

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-(3-methoxyphenyl)-N-methylquinazolin-4-amine;hydrogen peroxide;6-(3-methoxyphenyl)-N-methyl-2-pyrimidin-5-ylquinazolin-4-amine;propane;pyrimidin-5-ylboronic acid?
The IUPAC name of 2-chloro-6-(3-methoxyphenyl)-N-methylquinazolin-4-amine;hydrogen peroxide;6-(3-methoxyphenyl)-N-methyl-2-pyrimidin-5-ylquinazolin-4-amine;propane;pyrimidin-5-ylboronic acid (CID 159240503) is 2-chloro-6-(3-methoxyphenyl)-N-methylquinazolin-4-amine;hydrogen peroxide;6-(3-methoxyphenyl)-N-methyl-2-pyrimidin-5-ylquinazolin-4-amine;propane;pyrimidin-5-ylboronic acid.
What is the SMILES notation for 2-chloro-6-(3-methoxyphenyl)-N-methylquinazolin-4-amine;hydrogen peroxide;6-(3-methoxyphenyl)-N-methyl-2-pyrimidin-5-ylquinazolin-4-amine;propane;pyrimidin-5-ylboronic acid?
The canonical SMILES for 2-chloro-6-(3-methoxyphenyl)-N-methylquinazolin-4-amine;hydrogen peroxide;6-(3-methoxyphenyl)-N-methyl-2-pyrimidin-5-ylquinazolin-4-amine;propane;pyrimidin-5-ylboronic acid is CCC.CNc1nc(-c2cncnc2)nc2ccc(-c3cccc(OC)c3)cc12.CNc1nc(Cl)nc2ccc(-c3cccc(OC)c3)cc12.OB(O)c1cncnc1.OO.
What is the InChIKey of 2-chloro-6-(3-methoxyphenyl)-N-methylquinazolin-4-amine;hydrogen peroxide;6-(3-methoxyphenyl)-N-methyl-2-pyrimidin-5-ylquinazolin-4-amine;propane;pyrimidin-5-ylboronic acid?
The InChIKey is KUAKVTMQKTUJBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O.C16H14ClN3O.C4H5BN2O2.C3H8.H2O2/c1-21-20-17-9-14(13-4-3-5-16(8-13)26-2)6-7-18(17)24-19(25-20)15-10-22-12-23-11-15;1-18-15-13-9-11(6-7-14(13)19-16(17)20-15)10-4-3-5-12(8-10)21-2;8-5(9)4-1-6-3-7-2-4;1-3-2;1-2/h3-12H,1-2H3,(H,21,24,25);3-9H,1-2H3,(H,18,19,20);1-3,8-9H;3H2,1-2H3;1-2H.
What are the key properties of 2-chloro-6-(3-methoxyphenyl)-N-methylquinazolin-4-amine;hydrogen peroxide;6-(3-methoxyphenyl)-N-methyl-2-pyrimidin-5-ylquinazolin-4-amine;propane;pyrimidin-5-ylboronic acid?
2-chloro-6-(3-methoxyphenyl)-N-methylquinazolin-4-amine;hydrogen peroxide;6-(3-methoxyphenyl)-N-methyl-2-pyrimidin-5-ylquinazolin-4-amine;propane;pyrimidin-5-ylboronic acid has a molecular weight of 845.17 g/mol, XLogP of 7.39, 8 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-(3-methoxyphenyl)-N-methylquinazolin-4-amine;hydrogen peroxide;6-(3-methoxyphenyl)-N-methyl-2-pyrimidin-5-ylquinazolin-4-amine;propane;pyrimidin-5-ylboronic acid is sourced from PubChem (CID 159240503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).