[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-phenylmethanone

C21H23N5O3 — CID 10691966

IUPAC[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-phenylmethanone
SMILESCOc1cc2nc(N3CCN(C(=O)c4ccccc4)CC3)nc(N)c2cc1OC
InChIInChI=1S/C21H23N5O3/c1-28-17-12-15-16(13-18(17)29-2)23-21(24-19(15)22)26-10-8-25(9-11-26)20(27)14-6-4-3-5-7-14/h3-7,12-13H,8-11H2,1-2H3,(H2,22,23,24)
InChIKeyZZSVTGUBKHVPCL-UHFFFAOYSA-N
MW393.45 g/mol
LogP2.19
Rot. Bonds4

About [4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-phenylmethanone

[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-phenylmethanone (PubChem CID 10691966) has the molecular formula C21H23N5O3 and a molecular weight of 393.45 g/mol. Its IUPAC name is [4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-phenylmethanone
PubChem CID10691966
Molecular FormulaC21H23N5O3
Molecular Weight393.45 g/mol
Exact Mass393.18
IUPAC Name[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-phenylmethanone
SMILESCOc1cc2nc(N3CCN(C(=O)c4ccccc4)CC3)nc(N)c2cc1OC
InChIInChI=1S/C21H23N5O3/c1-28-17-12-15-16(13-18(17)29-2)23-21(24-19(15)22)26-10-8-25(9-11-26)20(27)14-6-4-3-5-7-14/h3-7,12-13H,8-11H2,1-2H3,(H2,22,23,24)
InChIKeyZZSVTGUBKHVPCL-UHFFFAOYSA-N
XLogP2.19
TPSA93.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-phenylmethanone?
The IUPAC name of [4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-phenylmethanone (CID 10691966) is [4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-phenylmethanone.
What is the SMILES notation for [4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-phenylmethanone?
The canonical SMILES for [4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-phenylmethanone is COc1cc2nc(N3CCN(C(=O)c4ccccc4)CC3)nc(N)c2cc1OC.
What is the InChIKey of [4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-phenylmethanone?
The InChIKey is ZZSVTGUBKHVPCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O3/c1-28-17-12-15-16(13-18(17)29-2)23-21(24-19(15)22)26-10-8-25(9-11-26)20(27)14-6-4-3-5-7-14/h3-7,12-13H,8-11H2,1-2H3,(H2,22,23,24).
What are the key properties of [4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-phenylmethanone?
[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-phenylmethanone has a molecular weight of 393.45 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-phenylmethanone is sourced from PubChem (CID 10691966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).