(2R)-2-[[4-(benzylamino)-6,7-dimethoxyquinazolin-2-yl]amino]-2-phenylethanol

C25H26N4O3 — CID 44523462

IUPAC(2R)-2-[[4-(benzylamino)-6,7-dimethoxyquinazolin-2-yl]amino]-2-phenylethanol
SMILESCOc1cc2nc(N[C@@H](CO)c3ccccc3)nc(NCc3ccccc3)c2cc1OC
InChIInChI=1S/C25H26N4O3/c1-31-22-13-19-20(14-23(22)32-2)27-25(28-21(16-30)18-11-7-4-8-12-18)29-24(19)26-15-17-9-5-3-6-10-17/h3-14,21,30H,15-16H2,1-2H3,(H2,26,27,28,29)/t21-/m0/s1
InChIKeyZCNBXVDLAHOCME-NRFANRHFSA-N
MW430.51 g/mol
LogP4.40
Rot. Bonds9

About (2R)-2-[[4-(benzylamino)-6,7-dimethoxyquinazolin-2-yl]amino]-2-phenylethanol

(2R)-2-[[4-(benzylamino)-6,7-dimethoxyquinazolin-2-yl]amino]-2-phenylethanol (PubChem CID 44523462) has the molecular formula C25H26N4O3 and a molecular weight of 430.51 g/mol. Its IUPAC name is (2R)-2-[[4-(benzylamino)-6,7-dimethoxyquinazolin-2-yl]amino]-2-phenylethanol.

Molecular Properties

Compound Name(2R)-2-[[4-(benzylamino)-6,7-dimethoxyquinazolin-2-yl]amino]-2-phenylethanol
PubChem CID44523462
Molecular FormulaC25H26N4O3
Molecular Weight430.51 g/mol
Exact Mass430.20
IUPAC Name(2R)-2-[[4-(benzylamino)-6,7-dimethoxyquinazolin-2-yl]amino]-2-phenylethanol
SMILESCOc1cc2nc(N[C@@H](CO)c3ccccc3)nc(NCc3ccccc3)c2cc1OC
InChIInChI=1S/C25H26N4O3/c1-31-22-13-19-20(14-23(22)32-2)27-25(28-21(16-30)18-11-7-4-8-12-18)29-24(19)26-15-17-9-5-3-6-10-17/h3-14,21,30H,15-16H2,1-2H3,(H2,26,27,28,29)/t21-/m0/s1
InChIKeyZCNBXVDLAHOCME-NRFANRHFSA-N
XLogP4.40
TPSA88.53 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[4-(benzylamino)-6,7-dimethoxyquinazolin-2-yl]amino]-2-phenylethanol?
The IUPAC name of (2R)-2-[[4-(benzylamino)-6,7-dimethoxyquinazolin-2-yl]amino]-2-phenylethanol (CID 44523462) is (2R)-2-[[4-(benzylamino)-6,7-dimethoxyquinazolin-2-yl]amino]-2-phenylethanol.
What is the SMILES notation for (2R)-2-[[4-(benzylamino)-6,7-dimethoxyquinazolin-2-yl]amino]-2-phenylethanol?
The canonical SMILES for (2R)-2-[[4-(benzylamino)-6,7-dimethoxyquinazolin-2-yl]amino]-2-phenylethanol is COc1cc2nc(N[C@@H](CO)c3ccccc3)nc(NCc3ccccc3)c2cc1OC.
What is the InChIKey of (2R)-2-[[4-(benzylamino)-6,7-dimethoxyquinazolin-2-yl]amino]-2-phenylethanol?
The InChIKey is ZCNBXVDLAHOCME-NRFANRHFSA-N. The full InChI is InChI=1S/C25H26N4O3/c1-31-22-13-19-20(14-23(22)32-2)27-25(28-21(16-30)18-11-7-4-8-12-18)29-24(19)26-15-17-9-5-3-6-10-17/h3-14,21,30H,15-16H2,1-2H3,(H2,26,27,28,29)/t21-/m0/s1.
What are the key properties of (2R)-2-[[4-(benzylamino)-6,7-dimethoxyquinazolin-2-yl]amino]-2-phenylethanol?
(2R)-2-[[4-(benzylamino)-6,7-dimethoxyquinazolin-2-yl]amino]-2-phenylethanol has a molecular weight of 430.51 g/mol, XLogP of 4.40, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[4-(benzylamino)-6,7-dimethoxyquinazolin-2-yl]amino]-2-phenylethanol is sourced from PubChem (CID 44523462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).