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

C29H31N5O4 — CID 137399257

IUPAC1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-2-(4-phenylmethoxyphenyl)ethanone
SMILESCOc1cc2nc(N3CCN(C(=O)Cc4ccc(OCc5ccccc5)cc4)CC3)nc(N)c2cc1OC
InChIInChI=1S/C29H31N5O4/c1-36-25-17-23-24(18-26(25)37-2)31-29(32-28(23)30)34-14-12-33(13-15-34)27(35)16-20-8-10-22(11-9-20)38-19-21-6-4-3-5-7-21/h3-11,17-18H,12-16,19H2,1-2H3,(H2,30,31,32)
InChIKeyCVHLPEDAZUPDGI-UHFFFAOYSA-N
MW513.60 g/mol
LogP3.70
Rot. Bonds8

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

1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-2-(4-phenylmethoxyphenyl)ethanone (PubChem CID 137399257) has the molecular formula C29H31N5O4 and a molecular weight of 513.60 g/mol. Its IUPAC name is 1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-2-(4-phenylmethoxyphenyl)ethanone.

Molecular Properties

Compound Name1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-2-(4-phenylmethoxyphenyl)ethanone
PubChem CID137399257
Molecular FormulaC29H31N5O4
Molecular Weight513.60 g/mol
Exact Mass513.24
IUPAC Name1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-2-(4-phenylmethoxyphenyl)ethanone
SMILESCOc1cc2nc(N3CCN(C(=O)Cc4ccc(OCc5ccccc5)cc4)CC3)nc(N)c2cc1OC
InChIInChI=1S/C29H31N5O4/c1-36-25-17-23-24(18-26(25)37-2)31-29(32-28(23)30)34-14-12-33(13-15-34)27(35)16-20-8-10-22(11-9-20)38-19-21-6-4-3-5-7-21/h3-11,17-18H,12-16,19H2,1-2H3,(H2,30,31,32)
InChIKeyCVHLPEDAZUPDGI-UHFFFAOYSA-N
XLogP3.70
TPSA103.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.60
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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]-2-(4-phenylmethoxyphenyl)ethanone?
The IUPAC name of 1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-2-(4-phenylmethoxyphenyl)ethanone (CID 137399257) is 1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-2-(4-phenylmethoxyphenyl)ethanone.
What is the SMILES notation for 1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-2-(4-phenylmethoxyphenyl)ethanone?
The canonical SMILES for 1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-2-(4-phenylmethoxyphenyl)ethanone is COc1cc2nc(N3CCN(C(=O)Cc4ccc(OCc5ccccc5)cc4)CC3)nc(N)c2cc1OC.
What is the InChIKey of 1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-2-(4-phenylmethoxyphenyl)ethanone?
The InChIKey is CVHLPEDAZUPDGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O4/c1-36-25-17-23-24(18-26(25)37-2)31-29(32-28(23)30)34-14-12-33(13-15-34)27(35)16-20-8-10-22(11-9-20)38-19-21-6-4-3-5-7-21/h3-11,17-18H,12-16,19H2,1-2H3,(H2,30,31,32).
What are the key properties of 1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-2-(4-phenylmethoxyphenyl)ethanone?
1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-2-(4-phenylmethoxyphenyl)ethanone has a molecular weight of 513.60 g/mol, XLogP of 3.70, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-2-(4-phenylmethoxyphenyl)ethanone is sourced from PubChem (CID 137399257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).