1-[4-[(4-aminoquinazolin-2-yl)methyl]piperazin-1-yl]-2-(2,5-dimethylphenoxy)ethanone

C23H27N5O2 — CID 37132587

IUPAC1-[4-[(4-aminoquinazolin-2-yl)methyl]piperazin-1-yl]-2-(2,5-dimethylphenoxy)ethanone
SMILESCc1ccc(C)c(OCC(=O)N2CCN(Cc3nc(N)c4ccccc4n3)CC2)c1
InChIInChI=1S/C23H27N5O2/c1-16-7-8-17(2)20(13-16)30-15-22(29)28-11-9-27(10-12-28)14-21-25-19-6-4-3-5-18(19)23(24)26-21/h3-8,13H,9-12,14-15H2,1-2H3,(H2,24,25,26)
InChIKeyXPCAJJHBPBKRAY-UHFFFAOYSA-N
MW405.50 g/mol
LogP2.55
Rot. Bonds5

About 1-[4-[(4-aminoquinazolin-2-yl)methyl]piperazin-1-yl]-2-(2,5-dimethylphenoxy)ethanone

1-[4-[(4-aminoquinazolin-2-yl)methyl]piperazin-1-yl]-2-(2,5-dimethylphenoxy)ethanone (PubChem CID 37132587) has the molecular formula C23H27N5O2 and a molecular weight of 405.50 g/mol. Its IUPAC name is 1-[4-[(4-aminoquinazolin-2-yl)methyl]piperazin-1-yl]-2-(2,5-dimethylphenoxy)ethanone.

Molecular Properties

Compound Name1-[4-[(4-aminoquinazolin-2-yl)methyl]piperazin-1-yl]-2-(2,5-dimethylphenoxy)ethanone
PubChem CID37132587
Molecular FormulaC23H27N5O2
Molecular Weight405.50 g/mol
Exact Mass405.22
IUPAC Name1-[4-[(4-aminoquinazolin-2-yl)methyl]piperazin-1-yl]-2-(2,5-dimethylphenoxy)ethanone
SMILESCc1ccc(C)c(OCC(=O)N2CCN(Cc3nc(N)c4ccccc4n3)CC2)c1
InChIInChI=1S/C23H27N5O2/c1-16-7-8-17(2)20(13-16)30-15-22(29)28-11-9-27(10-12-28)14-21-25-19-6-4-3-5-18(19)23(24)26-21/h3-8,13H,9-12,14-15H2,1-2H3,(H2,24,25,26)
InChIKeyXPCAJJHBPBKRAY-UHFFFAOYSA-N
XLogP2.55
TPSA84.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-[(4-aminoquinazolin-2-yl)methyl]piperazin-1-yl]-2-naphthalen-1-ylethanone
CID 37132816
1-[4-[(4-aminoquinazolin-2-yl)methyl]piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 37132776
1-[4-[(4-aminoquinazolin-2-yl)methyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 37129641
N-[3-[4-[(4-aminoquinazolin-2-yl)methyl]piperazin-1-yl]-3-oxopropyl]-2-phenylacetamide
CID 37129953
cis-(1R,3S)-3-[4-[(4-aminoquinazolin-2-yl)methyl]piperazine-1-carbonyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 122065822
N-[2-[4-[(4-aminoquinazolin-2-yl)methyl]piperazin-1-yl]-2-oxoethyl]prop-2-enamide
CID 166411504
1-[4-[(4-aminoquinazolin-2-yl)methyl]piperazin-1-yl]-3-(4-fluorophenyl)propan-1-one
CID 33120826
1-[4-[(4-aminoquinazolin-2-yl)methyl]piperazin-1-yl]-2-[2-(2,5-dimethylpyrrol-1-yl)-1,3-thiazol-4-yl]ethanone
CID 112840899
N-[(2R)-1-[4-[(4-aminoquinazolin-2-yl)methyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 31866245
2-(2-methylphenoxy)-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 19297256
[4-[(4-aminoquinazolin-2-yl)methyl]piperazin-1-yl]-(1-methylpyrazol-4-yl)methanone
CID 37131062
2-(2,5-dimethylphenoxy)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone
CID 2709451

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-aminoquinazolin-2-yl)methyl]piperazin-1-yl]-2-(2,5-dimethylphenoxy)ethanone?
The IUPAC name of 1-[4-[(4-aminoquinazolin-2-yl)methyl]piperazin-1-yl]-2-(2,5-dimethylphenoxy)ethanone (CID 37132587) is 1-[4-[(4-aminoquinazolin-2-yl)methyl]piperazin-1-yl]-2-(2,5-dimethylphenoxy)ethanone.
What is the SMILES notation for 1-[4-[(4-aminoquinazolin-2-yl)methyl]piperazin-1-yl]-2-(2,5-dimethylphenoxy)ethanone?
The canonical SMILES for 1-[4-[(4-aminoquinazolin-2-yl)methyl]piperazin-1-yl]-2-(2,5-dimethylphenoxy)ethanone is Cc1ccc(C)c(OCC(=O)N2CCN(Cc3nc(N)c4ccccc4n3)CC2)c1.
What is the InChIKey of 1-[4-[(4-aminoquinazolin-2-yl)methyl]piperazin-1-yl]-2-(2,5-dimethylphenoxy)ethanone?
The InChIKey is XPCAJJHBPBKRAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O2/c1-16-7-8-17(2)20(13-16)30-15-22(29)28-11-9-27(10-12-28)14-21-25-19-6-4-3-5-18(19)23(24)26-21/h3-8,13H,9-12,14-15H2,1-2H3,(H2,24,25,26).
What are the key properties of 1-[4-[(4-aminoquinazolin-2-yl)methyl]piperazin-1-yl]-2-(2,5-dimethylphenoxy)ethanone?
1-[4-[(4-aminoquinazolin-2-yl)methyl]piperazin-1-yl]-2-(2,5-dimethylphenoxy)ethanone has a molecular weight of 405.50 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-aminoquinazolin-2-yl)methyl]piperazin-1-yl]-2-(2,5-dimethylphenoxy)ethanone is sourced from PubChem (CID 37132587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).