1-[4-[(2,4-diaminoquinazolin-5-yl)oxymethyl]piperidin-1-yl]-2-ethylbutan-1-one

C20H29N5O2 — CID 67301583

IUPAC1-[4-[(2,4-diaminoquinazolin-5-yl)oxymethyl]piperidin-1-yl]-2-ethylbutan-1-one
SMILESCCC(CC)C(=O)N1CCC(COc2cccc3nc(N)nc(N)c23)CC1
InChIInChI=1S/C20H29N5O2/c1-3-14(4-2)19(26)25-10-8-13(9-11-25)12-27-16-7-5-6-15-17(16)18(21)24-20(22)23-15/h5-7,13-14H,3-4,8-12H2,1-2H3,(H4,21,22,23,24)
InChIKeyFHGLBQLWJGUWRC-UHFFFAOYSA-N
MW371.49 g/mol
LogP2.85
Rot. Bonds6

About 1-[4-[(2,4-diaminoquinazolin-5-yl)oxymethyl]piperidin-1-yl]-2-ethylbutan-1-one

1-[4-[(2,4-diaminoquinazolin-5-yl)oxymethyl]piperidin-1-yl]-2-ethylbutan-1-one (PubChem CID 67301583) has the molecular formula C20H29N5O2 and a molecular weight of 371.49 g/mol. Its IUPAC name is 1-[4-[(2,4-diaminoquinazolin-5-yl)oxymethyl]piperidin-1-yl]-2-ethylbutan-1-one.

Molecular Properties

Compound Name1-[4-[(2,4-diaminoquinazolin-5-yl)oxymethyl]piperidin-1-yl]-2-ethylbutan-1-one
PubChem CID67301583
Molecular FormulaC20H29N5O2
Molecular Weight371.49 g/mol
Exact Mass371.23
IUPAC Name1-[4-[(2,4-diaminoquinazolin-5-yl)oxymethyl]piperidin-1-yl]-2-ethylbutan-1-one
SMILESCCC(CC)C(=O)N1CCC(COc2cccc3nc(N)nc(N)c23)CC1
InChIInChI=1S/C20H29N5O2/c1-3-14(4-2)19(26)25-10-8-13(9-11-25)12-27-16-7-5-6-15-17(16)18(21)24-20(22)23-15/h5-7,13-14H,3-4,8-12H2,1-2H3,(H4,21,22,23,24)
InChIKeyFHGLBQLWJGUWRC-UHFFFAOYSA-N
XLogP2.85
TPSA107.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.49
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[4-[(2,4-diaminoquinazolin-5-yl)oxymethyl]piperidin-1-yl]-2-ethylbutan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2,4-diaminoquinazolin-5-yl)oxymethyl]piperidin-1-yl]-2-ethylbutan-1-one?
The IUPAC name of 1-[4-[(2,4-diaminoquinazolin-5-yl)oxymethyl]piperidin-1-yl]-2-ethylbutan-1-one (CID 67301583) is 1-[4-[(2,4-diaminoquinazolin-5-yl)oxymethyl]piperidin-1-yl]-2-ethylbutan-1-one.
What is the SMILES notation for 1-[4-[(2,4-diaminoquinazolin-5-yl)oxymethyl]piperidin-1-yl]-2-ethylbutan-1-one?
The canonical SMILES for 1-[4-[(2,4-diaminoquinazolin-5-yl)oxymethyl]piperidin-1-yl]-2-ethylbutan-1-one is CCC(CC)C(=O)N1CCC(COc2cccc3nc(N)nc(N)c23)CC1.
What is the InChIKey of 1-[4-[(2,4-diaminoquinazolin-5-yl)oxymethyl]piperidin-1-yl]-2-ethylbutan-1-one?
The InChIKey is FHGLBQLWJGUWRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O2/c1-3-14(4-2)19(26)25-10-8-13(9-11-25)12-27-16-7-5-6-15-17(16)18(21)24-20(22)23-15/h5-7,13-14H,3-4,8-12H2,1-2H3,(H4,21,22,23,24).
What are the key properties of 1-[4-[(2,4-diaminoquinazolin-5-yl)oxymethyl]piperidin-1-yl]-2-ethylbutan-1-one?
1-[4-[(2,4-diaminoquinazolin-5-yl)oxymethyl]piperidin-1-yl]-2-ethylbutan-1-one has a molecular weight of 371.49 g/mol, XLogP of 2.85, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2,4-diaminoquinazolin-5-yl)oxymethyl]piperidin-1-yl]-2-ethylbutan-1-one is sourced from PubChem (CID 67301583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).