[4-[(2,4-diaminoquinazolin-5-yl)oxymethyl]piperidin-1-yl]-(4-methylphenyl)methanone

C22H25N5O2 — CID 25002759

IUPAC[4-[(2,4-diaminoquinazolin-5-yl)oxymethyl]piperidin-1-yl]-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)N2CCC(COc3cccc4nc(N)nc(N)c34)CC2)cc1
InChIInChI=1S/C22H25N5O2/c1-14-5-7-16(8-6-14)21(28)27-11-9-15(10-12-27)13-29-18-4-2-3-17-19(18)20(23)26-22(24)25-17/h2-8,15H,9-13H2,1H3,(H4,23,24,25,26)
InChIKeyNHPBJXIKGXOESK-UHFFFAOYSA-N
MW391.48 g/mol
LogP3.03
Rot. Bonds4

About [4-[(2,4-diaminoquinazolin-5-yl)oxymethyl]piperidin-1-yl]-(4-methylphenyl)methanone

[4-[(2,4-diaminoquinazolin-5-yl)oxymethyl]piperidin-1-yl]-(4-methylphenyl)methanone (PubChem CID 25002759) has the molecular formula C22H25N5O2 and a molecular weight of 391.48 g/mol. Its IUPAC name is [4-[(2,4-diaminoquinazolin-5-yl)oxymethyl]piperidin-1-yl]-(4-methylphenyl)methanone.

Molecular Properties

Compound Name[4-[(2,4-diaminoquinazolin-5-yl)oxymethyl]piperidin-1-yl]-(4-methylphenyl)methanone
PubChem CID25002759
Molecular FormulaC22H25N5O2
Molecular Weight391.48 g/mol
Exact Mass391.20
IUPAC Name[4-[(2,4-diaminoquinazolin-5-yl)oxymethyl]piperidin-1-yl]-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)N2CCC(COc3cccc4nc(N)nc(N)c34)CC2)cc1
InChIInChI=1S/C22H25N5O2/c1-14-5-7-16(8-6-14)21(28)27-11-9-15(10-12-27)13-29-18-4-2-3-17-19(18)20(23)26-22(24)25-17/h2-8,15H,9-13H2,1H3,(H4,23,24,25,26)
InChIKeyNHPBJXIKGXOESK-UHFFFAOYSA-N
XLogP3.03
TPSA107.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.48
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[(2,4-diaminoquinazolin-5-yl)oxymethyl]piperidin-1-yl]-(4-methylphenyl)methanone?
The IUPAC name of [4-[(2,4-diaminoquinazolin-5-yl)oxymethyl]piperidin-1-yl]-(4-methylphenyl)methanone (CID 25002759) is [4-[(2,4-diaminoquinazolin-5-yl)oxymethyl]piperidin-1-yl]-(4-methylphenyl)methanone.
What is the SMILES notation for [4-[(2,4-diaminoquinazolin-5-yl)oxymethyl]piperidin-1-yl]-(4-methylphenyl)methanone?
The canonical SMILES for [4-[(2,4-diaminoquinazolin-5-yl)oxymethyl]piperidin-1-yl]-(4-methylphenyl)methanone is Cc1ccc(C(=O)N2CCC(COc3cccc4nc(N)nc(N)c34)CC2)cc1.
What is the InChIKey of [4-[(2,4-diaminoquinazolin-5-yl)oxymethyl]piperidin-1-yl]-(4-methylphenyl)methanone?
The InChIKey is NHPBJXIKGXOESK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O2/c1-14-5-7-16(8-6-14)21(28)27-11-9-15(10-12-27)13-29-18-4-2-3-17-19(18)20(23)26-22(24)25-17/h2-8,15H,9-13H2,1H3,(H4,23,24,25,26).
What are the key properties of [4-[(2,4-diaminoquinazolin-5-yl)oxymethyl]piperidin-1-yl]-(4-methylphenyl)methanone?
[4-[(2,4-diaminoquinazolin-5-yl)oxymethyl]piperidin-1-yl]-(4-methylphenyl)methanone has a molecular weight of 391.48 g/mol, XLogP of 3.03, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2,4-diaminoquinazolin-5-yl)oxymethyl]piperidin-1-yl]-(4-methylphenyl)methanone is sourced from PubChem (CID 25002759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).