1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-phenylpropan-1-one

C23H27N5O3 — CID 13258923

IUPAC1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-phenylpropan-1-one
SMILESCOc1cc2nc(N3CCN(C(=O)CCc4ccccc4)CC3)nc(N)c2cc1OC
InChIInChI=1S/C23H27N5O3/c1-30-19-14-17-18(15-20(19)31-2)25-23(26-22(17)24)28-12-10-27(11-13-28)21(29)9-8-16-6-4-3-5-7-16/h3-7,14-15H,8-13H2,1-2H3,(H2,24,25,26)
InChIKeyDCOWFYLEXDOVAM-UHFFFAOYSA-N
MW421.50 g/mol
LogP2.51
Rot. Bonds6

About 1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-phenylpropan-1-one

1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-phenylpropan-1-one (PubChem CID 13258923) has the molecular formula C23H27N5O3 and a molecular weight of 421.50 g/mol. Its IUPAC name is 1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-phenylpropan-1-one.

Molecular Properties

Compound Name1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-phenylpropan-1-one
PubChem CID13258923
Molecular FormulaC23H27N5O3
Molecular Weight421.50 g/mol
Exact Mass421.21
IUPAC Name1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-phenylpropan-1-one
SMILESCOc1cc2nc(N3CCN(C(=O)CCc4ccccc4)CC3)nc(N)c2cc1OC
InChIInChI=1S/C23H27N5O3/c1-30-19-14-17-18(15-20(19)31-2)25-23(26-22(17)24)28-12-10-27(11-13-28)21(29)9-8-16-6-4-3-5-7-16/h3-7,14-15H,8-13H2,1-2H3,(H2,24,25,26)
InChIKeyDCOWFYLEXDOVAM-UHFFFAOYSA-N
XLogP2.51
TPSA93.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-phenylpropan-1-one?
The IUPAC name of 1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-phenylpropan-1-one (CID 13258923) is 1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-phenylpropan-1-one.
What is the SMILES notation for 1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-phenylpropan-1-one?
The canonical SMILES for 1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-phenylpropan-1-one is COc1cc2nc(N3CCN(C(=O)CCc4ccccc4)CC3)nc(N)c2cc1OC.
What is the InChIKey of 1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-phenylpropan-1-one?
The InChIKey is DCOWFYLEXDOVAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O3/c1-30-19-14-17-18(15-20(19)31-2)25-23(26-22(17)24)28-12-10-27(11-13-28)21(29)9-8-16-6-4-3-5-7-16/h3-7,14-15H,8-13H2,1-2H3,(H2,24,25,26).
What are the key properties of 1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-phenylpropan-1-one?
1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-phenylpropan-1-one has a molecular weight of 421.50 g/mol, XLogP of 2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-phenylpropan-1-one is sourced from PubChem (CID 13258923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).