2,6-dimethyl-4-[4-(3-methylbutylamino)quinazolin-6-yl]phenol;N-(2-hydroxyethyl)-3-[4-(3-methylbutylamino)quinazolin-6-yl]benzamide

C43H51N7O3 — CID 69211552

IUPAC2,6-dimethyl-4-[4-(3-methylbutylamino)quinazolin-6-yl]phenol;N-(2-hydroxyethyl)-3-[4-(3-methylbutylamino)quinazolin-6-yl]benzamide
SMILESCC(C)CCNc1ncnc2ccc(-c3cccc(C(=O)NCCO)c3)cc12.Cc1cc(-c2ccc3ncnc(NCCC(C)C)c3c2)cc(C)c1O
InChIInChI=1S/C22H26N4O2.C21H25N3O/c1-15(2)8-9-23-21-19-13-17(6-7-20(19)25-14-26-21)16-4-3-5-18(12-16)22(28)24-10-11-27;1-13(2)7-8-22-21-18-11-16(5-6-19(18)23-12-24-21)17-9-14(3)20(25)15(4)10-17/h3-7,12-15,27H,8-11H2,1-2H3,(H,24,28)(H,23,25,26);5-6,9-13,25H,7-8H2,1-4H3,(H,22,23,24)
InChIKeyVUFJJTUGCQEREZ-UHFFFAOYSA-N
MW713.93 g/mol
LogP8.55
Rot. Bonds13

About 2,6-dimethyl-4-[4-(3-methylbutylamino)quinazolin-6-yl]phenol;N-(2-hydroxyethyl)-3-[4-(3-methylbutylamino)quinazolin-6-yl]benzamide

2,6-dimethyl-4-[4-(3-methylbutylamino)quinazolin-6-yl]phenol;N-(2-hydroxyethyl)-3-[4-(3-methylbutylamino)quinazolin-6-yl]benzamide (PubChem CID 69211552) has the molecular formula C43H51N7O3 and a molecular weight of 713.93 g/mol. Its IUPAC name is 2,6-dimethyl-4-[4-(3-methylbutylamino)quinazolin-6-yl]phenol;N-(2-hydroxyethyl)-3-[4-(3-methylbutylamino)quinazolin-6-yl]benzamide.

Molecular Properties

Compound Name2,6-dimethyl-4-[4-(3-methylbutylamino)quinazolin-6-yl]phenol;N-(2-hydroxyethyl)-3-[4-(3-methylbutylamino)quinazolin-6-yl]benzamide
PubChem CID69211552
Molecular FormulaC43H51N7O3
Molecular Weight713.93 g/mol
Exact Mass713.41
IUPAC Name2,6-dimethyl-4-[4-(3-methylbutylamino)quinazolin-6-yl]phenol;N-(2-hydroxyethyl)-3-[4-(3-methylbutylamino)quinazolin-6-yl]benzamide
SMILESCC(C)CCNc1ncnc2ccc(-c3cccc(C(=O)NCCO)c3)cc12.Cc1cc(-c2ccc3ncnc(NCCC(C)C)c3c2)cc(C)c1O
InChIInChI=1S/C22H26N4O2.C21H25N3O/c1-15(2)8-9-23-21-19-13-17(6-7-20(19)25-14-26-21)16-4-3-5-18(12-16)22(28)24-10-11-27;1-13(2)7-8-22-21-18-11-16(5-6-19(18)23-12-24-21)17-9-14(3)20(25)15(4)10-17/h3-7,12-15,27H,8-11H2,1-2H3,(H,24,28)(H,23,25,26);5-6,9-13,25H,7-8H2,1-4H3,(H,22,23,24)
InChIKeyVUFJJTUGCQEREZ-UHFFFAOYSA-N
XLogP8.55
TPSA145.18 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.93
LogP ≤ 58.55
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-4-[4-(3-methylbutylamino)quinazolin-6-yl]phenol;N-(2-hydroxyethyl)-3-[4-(3-methylbutylamino)quinazolin-6-yl]benzamide?
The IUPAC name of 2,6-dimethyl-4-[4-(3-methylbutylamino)quinazolin-6-yl]phenol;N-(2-hydroxyethyl)-3-[4-(3-methylbutylamino)quinazolin-6-yl]benzamide (CID 69211552) is 2,6-dimethyl-4-[4-(3-methylbutylamino)quinazolin-6-yl]phenol;N-(2-hydroxyethyl)-3-[4-(3-methylbutylamino)quinazolin-6-yl]benzamide.
What is the SMILES notation for 2,6-dimethyl-4-[4-(3-methylbutylamino)quinazolin-6-yl]phenol;N-(2-hydroxyethyl)-3-[4-(3-methylbutylamino)quinazolin-6-yl]benzamide?
The canonical SMILES for 2,6-dimethyl-4-[4-(3-methylbutylamino)quinazolin-6-yl]phenol;N-(2-hydroxyethyl)-3-[4-(3-methylbutylamino)quinazolin-6-yl]benzamide is CC(C)CCNc1ncnc2ccc(-c3cccc(C(=O)NCCO)c3)cc12.Cc1cc(-c2ccc3ncnc(NCCC(C)C)c3c2)cc(C)c1O.
What is the InChIKey of 2,6-dimethyl-4-[4-(3-methylbutylamino)quinazolin-6-yl]phenol;N-(2-hydroxyethyl)-3-[4-(3-methylbutylamino)quinazolin-6-yl]benzamide?
The InChIKey is VUFJJTUGCQEREZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O2.C21H25N3O/c1-15(2)8-9-23-21-19-13-17(6-7-20(19)25-14-26-21)16-4-3-5-18(12-16)22(28)24-10-11-27;1-13(2)7-8-22-21-18-11-16(5-6-19(18)23-12-24-21)17-9-14(3)20(25)15(4)10-17/h3-7,12-15,27H,8-11H2,1-2H3,(H,24,28)(H,23,25,26);5-6,9-13,25H,7-8H2,1-4H3,(H,22,23,24).
What are the key properties of 2,6-dimethyl-4-[4-(3-methylbutylamino)quinazolin-6-yl]phenol;N-(2-hydroxyethyl)-3-[4-(3-methylbutylamino)quinazolin-6-yl]benzamide?
2,6-dimethyl-4-[4-(3-methylbutylamino)quinazolin-6-yl]phenol;N-(2-hydroxyethyl)-3-[4-(3-methylbutylamino)quinazolin-6-yl]benzamide has a molecular weight of 713.93 g/mol, XLogP of 8.55, 13 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-4-[4-(3-methylbutylamino)quinazolin-6-yl]phenol;N-(2-hydroxyethyl)-3-[4-(3-methylbutylamino)quinazolin-6-yl]benzamide is sourced from PubChem (CID 69211552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).