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

C21H22ClN5O2 — CID 25002413

IUPAC(4-chlorophenyl)-[4-[(2,4-diaminoquinazolin-5-yl)oxymethyl]piperidin-1-yl]methanone
SMILESNc1nc(N)c2c(OCC3CCN(C(=O)c4ccc(Cl)cc4)CC3)cccc2n1
InChIInChI=1S/C21H22ClN5O2/c22-15-6-4-14(5-7-15)20(28)27-10-8-13(9-11-27)12-29-17-3-1-2-16-18(17)19(23)26-21(24)25-16/h1-7,13H,8-12H2,(H4,23,24,25,26)
InChIKeyHBHWKXIZVSMAEZ-UHFFFAOYSA-N
MW411.89 g/mol
LogP3.38
Rot. Bonds4

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

(4-chlorophenyl)-[4-[(2,4-diaminoquinazolin-5-yl)oxymethyl]piperidin-1-yl]methanone (PubChem CID 25002413) has the molecular formula C21H22ClN5O2 and a molecular weight of 411.89 g/mol. Its IUPAC name is (4-chlorophenyl)-[4-[(2,4-diaminoquinazolin-5-yl)oxymethyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(4-chlorophenyl)-[4-[(2,4-diaminoquinazolin-5-yl)oxymethyl]piperidin-1-yl]methanone
PubChem CID25002413
Molecular FormulaC21H22ClN5O2
Molecular Weight411.89 g/mol
Exact Mass411.15
IUPAC Name(4-chlorophenyl)-[4-[(2,4-diaminoquinazolin-5-yl)oxymethyl]piperidin-1-yl]methanone
SMILESNc1nc(N)c2c(OCC3CCN(C(=O)c4ccc(Cl)cc4)CC3)cccc2n1
InChIInChI=1S/C21H22ClN5O2/c22-15-6-4-14(5-7-15)20(28)27-10-8-13(9-11-27)12-29-17-3-1-2-16-18(17)19(23)26-21(24)25-16/h1-7,13H,8-12H2,(H4,23,24,25,26)
InChIKeyHBHWKXIZVSMAEZ-UHFFFAOYSA-N
XLogP3.38
TPSA107.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.89
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-[4-[(2,4-diaminoquinazolin-5-yl)oxymethyl]piperidin-1-yl]methanone?
The IUPAC name of (4-chlorophenyl)-[4-[(2,4-diaminoquinazolin-5-yl)oxymethyl]piperidin-1-yl]methanone (CID 25002413) is (4-chlorophenyl)-[4-[(2,4-diaminoquinazolin-5-yl)oxymethyl]piperidin-1-yl]methanone.
What is the SMILES notation for (4-chlorophenyl)-[4-[(2,4-diaminoquinazolin-5-yl)oxymethyl]piperidin-1-yl]methanone?
The canonical SMILES for (4-chlorophenyl)-[4-[(2,4-diaminoquinazolin-5-yl)oxymethyl]piperidin-1-yl]methanone is Nc1nc(N)c2c(OCC3CCN(C(=O)c4ccc(Cl)cc4)CC3)cccc2n1.
What is the InChIKey of (4-chlorophenyl)-[4-[(2,4-diaminoquinazolin-5-yl)oxymethyl]piperidin-1-yl]methanone?
The InChIKey is HBHWKXIZVSMAEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN5O2/c22-15-6-4-14(5-7-15)20(28)27-10-8-13(9-11-27)12-29-17-3-1-2-16-18(17)19(23)26-21(24)25-16/h1-7,13H,8-12H2,(H4,23,24,25,26).
What are the key properties of (4-chlorophenyl)-[4-[(2,4-diaminoquinazolin-5-yl)oxymethyl]piperidin-1-yl]methanone?
(4-chlorophenyl)-[4-[(2,4-diaminoquinazolin-5-yl)oxymethyl]piperidin-1-yl]methanone has a molecular weight of 411.89 g/mol, XLogP of 3.38, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-[4-[(2,4-diaminoquinazolin-5-yl)oxymethyl]piperidin-1-yl]methanone is sourced from PubChem (CID 25002413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).