6-(2-aminopyrimidin-5-yl)-N-(1-phenylethyl)quinazolin-4-amine;6-bromo-N-(1-phenylethyl)quinazolin-4-amine;methane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine

C47H52BBrN12O2 — CID 164966929

IUPAC6-(2-aminopyrimidin-5-yl)-N-(1-phenylethyl)quinazolin-4-amine;6-bromo-N-(1-phenylethyl)quinazolin-4-amine;methane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine
SMILESC.CC(Nc1ncnc2ccc(-c3cnc(N)nc3)cc12)c1ccccc1.CC(Nc1ncnc2ccc(Br)cc12)c1ccccc1.CC1(C)OB(c2cnc(N)nc2)OC1(C)C
InChIInChI=1S/C20H18N6.C16H14BrN3.C10H16BN3O2.CH4/c1-13(14-5-3-2-4-6-14)26-19-17-9-15(7-8-18(17)24-12-25-19)16-10-22-20(21)23-11-16;1-11(12-5-3-2-4-6-12)20-16-14-9-13(17)7-8-15(14)18-10-19-16;1-9(2)10(3,4)16-11(15-9)7-5-13-8(12)14-6-7;/h2-13H,1H3,(H2,21,22,23)(H,24,25,26);2-11H,1H3,(H,18,19,20);5-6H,1-4H3,(H2,12,13,14);1H4
InChIKeyCPKBVTBNRSLXLH-UHFFFAOYSA-N
MW907.73 g/mol
LogP9.40
Rot. Bonds8

About 6-(2-aminopyrimidin-5-yl)-N-(1-phenylethyl)quinazolin-4-amine;6-bromo-N-(1-phenylethyl)quinazolin-4-amine;methane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine

6-(2-aminopyrimidin-5-yl)-N-(1-phenylethyl)quinazolin-4-amine;6-bromo-N-(1-phenylethyl)quinazolin-4-amine;methane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine (PubChem CID 164966929) has the molecular formula C47H52BBrN12O2 and a molecular weight of 907.73 g/mol. Its IUPAC name is 6-(2-aminopyrimidin-5-yl)-N-(1-phenylethyl)quinazolin-4-amine;6-bromo-N-(1-phenylethyl)quinazolin-4-amine;methane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine.

Molecular Properties

Compound Name6-(2-aminopyrimidin-5-yl)-N-(1-phenylethyl)quinazolin-4-amine;6-bromo-N-(1-phenylethyl)quinazolin-4-amine;methane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine
PubChem CID164966929
Molecular FormulaC47H52BBrN12O2
Molecular Weight907.73 g/mol
Exact Mass906.36
IUPAC Name6-(2-aminopyrimidin-5-yl)-N-(1-phenylethyl)quinazolin-4-amine;6-bromo-N-(1-phenylethyl)quinazolin-4-amine;methane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine
SMILESC.CC(Nc1ncnc2ccc(-c3cnc(N)nc3)cc12)c1ccccc1.CC(Nc1ncnc2ccc(Br)cc12)c1ccccc1.CC1(C)OB(c2cnc(N)nc2)OC1(C)C
InChIInChI=1S/C20H18N6.C16H14BrN3.C10H16BN3O2.CH4/c1-13(14-5-3-2-4-6-14)26-19-17-9-15(7-8-18(17)24-12-25-19)16-10-22-20(21)23-11-16;1-11(12-5-3-2-4-6-12)20-16-14-9-13(17)7-8-15(14)18-10-19-16;1-9(2)10(3,4)16-11(15-9)7-5-13-8(12)14-6-7;/h2-13H,1H3,(H2,21,22,23)(H,24,25,26);2-11H,1H3,(H,18,19,20);5-6H,1-4H3,(H2,12,13,14);1H4
InChIKeyCPKBVTBNRSLXLH-UHFFFAOYSA-N
XLogP9.40
TPSA197.68 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500907.73
LogP ≤ 59.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 6-(2-aminopyrimidin-5-yl)-N-(1-phenylethyl)quinazolin-4-amine;6-bromo-N-(1-phenylethyl)quinazolin-4-amine;methane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine with MolForge

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Related Compounds

2-[5-[4-[[(1R)-1-(5-bromo-2-fluorophenyl)ethyl]amino]-2,3-dimethylquinolin-6-yl]pyrimidin-2-yl]propan-2-ol
CID 126530990
2-[5-[4-[1-(5-Bromo-2-fluorophenyl)ethylamino]-2,3-dimethylquinolin-6-yl]pyrimidin-2-yl]propan-2-ol
CID 126530992
5-bromo-2-[4-[[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]benzonitrile;5-methyl-2-[4-[[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]benzonitrile;N-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-amine
CID 157945944
6-Bromo-2-[4-(2-phenyl-1-piperidin-3-ylpropyl)piperazin-1-yl]quinazoline
CID 67158528
4-N-(3-bromophenyl)-6-quinolin-3-ylquinazoline-2,4-diamine
CID 69013573
4-N-(3-bromophenyl)-6-quinolin-8-ylquinazoline-2,4-diamine
CID 69016702
6-(5-bromo-3-pyridinyl)-4-N-cyclohexylquinazoline-2,4-diamine
CID 69018410
6-Bromoquinazolin-2-amine;6-pyridin-4-ylquinazolin-2-amine
CID 69324601
6-(6-bromo-5-methyl-3-pyridinyl)-4-N-cyclohexylquinazoline-2,4-diamine
CID 87656658
N'-[7-[3-bromo-4-(dimethylamino)phenyl]-1,6-naphthyridin-5-yl]propane-1,3-diamine;N'-[7-(1-methylindol-5-yl)-1,6-naphthyridin-5-yl]propane-1,3-diamine
CID 137375381
2-Bromo-7-[[2-(9,9-dimethyl-10-phenylacridin-2-yl)-4,5,5-trimethyl-1,3,2-dioxaborolan-4-yl]methyl]-9,9-dimethyl-10-(5-phenylpyrimidin-2-yl)acridine
CID 145605172
6-[4-(3-Bromo-5-pyridin-3-ylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidin-2-yl]quinoline
CID 155195930

Frequently Asked Questions

What is the IUPAC name of 6-(2-aminopyrimidin-5-yl)-N-(1-phenylethyl)quinazolin-4-amine;6-bromo-N-(1-phenylethyl)quinazolin-4-amine;methane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine?
The IUPAC name of 6-(2-aminopyrimidin-5-yl)-N-(1-phenylethyl)quinazolin-4-amine;6-bromo-N-(1-phenylethyl)quinazolin-4-amine;methane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine (CID 164966929) is 6-(2-aminopyrimidin-5-yl)-N-(1-phenylethyl)quinazolin-4-amine;6-bromo-N-(1-phenylethyl)quinazolin-4-amine;methane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine.
What is the SMILES notation for 6-(2-aminopyrimidin-5-yl)-N-(1-phenylethyl)quinazolin-4-amine;6-bromo-N-(1-phenylethyl)quinazolin-4-amine;methane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine?
The canonical SMILES for 6-(2-aminopyrimidin-5-yl)-N-(1-phenylethyl)quinazolin-4-amine;6-bromo-N-(1-phenylethyl)quinazolin-4-amine;methane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine is C.CC(Nc1ncnc2ccc(-c3cnc(N)nc3)cc12)c1ccccc1.CC(Nc1ncnc2ccc(Br)cc12)c1ccccc1.CC1(C)OB(c2cnc(N)nc2)OC1(C)C.
What is the InChIKey of 6-(2-aminopyrimidin-5-yl)-N-(1-phenylethyl)quinazolin-4-amine;6-bromo-N-(1-phenylethyl)quinazolin-4-amine;methane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine?
The InChIKey is CPKBVTBNRSLXLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N6.C16H14BrN3.C10H16BN3O2.CH4/c1-13(14-5-3-2-4-6-14)26-19-17-9-15(7-8-18(17)24-12-25-19)16-10-22-20(21)23-11-16;1-11(12-5-3-2-4-6-12)20-16-14-9-13(17)7-8-15(14)18-10-19-16;1-9(2)10(3,4)16-11(15-9)7-5-13-8(12)14-6-7;/h2-13H,1H3,(H2,21,22,23)(H,24,25,26);2-11H,1H3,(H,18,19,20);5-6H,1-4H3,(H2,12,13,14);1H4.
What are the key properties of 6-(2-aminopyrimidin-5-yl)-N-(1-phenylethyl)quinazolin-4-amine;6-bromo-N-(1-phenylethyl)quinazolin-4-amine;methane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine?
6-(2-aminopyrimidin-5-yl)-N-(1-phenylethyl)quinazolin-4-amine;6-bromo-N-(1-phenylethyl)quinazolin-4-amine;methane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine has a molecular weight of 907.73 g/mol, XLogP of 9.40, 8 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-aminopyrimidin-5-yl)-N-(1-phenylethyl)quinazolin-4-amine;6-bromo-N-(1-phenylethyl)quinazolin-4-amine;methane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine is sourced from PubChem (CID 164966929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).