5-[[1-[(2,3-dichlorophenyl)methyl]piperidin-4-yl]methoxy]quinazoline-2,4-diamine

C21H23Cl2N5O — CID 24978486

IUPAC5-[[1-[(2,3-dichlorophenyl)methyl]piperidin-4-yl]methoxy]quinazoline-2,4-diamine
SMILESNc1nc(N)c2c(OCC3CCN(Cc4cccc(Cl)c4Cl)CC3)cccc2n1
InChIInChI=1S/C21H23Cl2N5O/c22-15-4-1-3-14(19(15)23)11-28-9-7-13(8-10-28)12-29-17-6-2-5-16-18(17)20(24)27-21(25)26-16/h1-6,13H,7-12H2,(H4,24,25,26,27)
InChIKeyXVLUVRFYGVJKGJ-UHFFFAOYSA-N
MW432.36 g/mol
LogP4.39
Rot. Bonds5

About 5-[[1-[(2,3-dichlorophenyl)methyl]piperidin-4-yl]methoxy]quinazoline-2,4-diamine

5-[[1-[(2,3-dichlorophenyl)methyl]piperidin-4-yl]methoxy]quinazoline-2,4-diamine (PubChem CID 24978486) has the molecular formula C21H23Cl2N5O and a molecular weight of 432.36 g/mol. Its IUPAC name is 5-[[1-[(2,3-dichlorophenyl)methyl]piperidin-4-yl]methoxy]quinazoline-2,4-diamine.

Molecular Properties

Compound Name5-[[1-[(2,3-dichlorophenyl)methyl]piperidin-4-yl]methoxy]quinazoline-2,4-diamine
PubChem CID24978486
Molecular FormulaC21H23Cl2N5O
Molecular Weight432.36 g/mol
Exact Mass431.13
IUPAC Name5-[[1-[(2,3-dichlorophenyl)methyl]piperidin-4-yl]methoxy]quinazoline-2,4-diamine
SMILESNc1nc(N)c2c(OCC3CCN(Cc4cccc(Cl)c4Cl)CC3)cccc2n1
InChIInChI=1S/C21H23Cl2N5O/c22-15-4-1-3-14(19(15)23)11-28-9-7-13(8-10-28)12-29-17-6-2-5-16-18(17)20(24)27-21(25)26-16/h1-6,13H,7-12H2,(H4,24,25,26,27)
InChIKeyXVLUVRFYGVJKGJ-UHFFFAOYSA-N
XLogP4.39
TPSA90.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.36
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[1-[(2,3-dichlorophenyl)methyl]piperidin-4-yl]methoxy]quinazoline-2,4-diamine?
The IUPAC name of 5-[[1-[(2,3-dichlorophenyl)methyl]piperidin-4-yl]methoxy]quinazoline-2,4-diamine (CID 24978486) is 5-[[1-[(2,3-dichlorophenyl)methyl]piperidin-4-yl]methoxy]quinazoline-2,4-diamine.
What is the SMILES notation for 5-[[1-[(2,3-dichlorophenyl)methyl]piperidin-4-yl]methoxy]quinazoline-2,4-diamine?
The canonical SMILES for 5-[[1-[(2,3-dichlorophenyl)methyl]piperidin-4-yl]methoxy]quinazoline-2,4-diamine is Nc1nc(N)c2c(OCC3CCN(Cc4cccc(Cl)c4Cl)CC3)cccc2n1.
What is the InChIKey of 5-[[1-[(2,3-dichlorophenyl)methyl]piperidin-4-yl]methoxy]quinazoline-2,4-diamine?
The InChIKey is XVLUVRFYGVJKGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Cl2N5O/c22-15-4-1-3-14(19(15)23)11-28-9-7-13(8-10-28)12-29-17-6-2-5-16-18(17)20(24)27-21(25)26-16/h1-6,13H,7-12H2,(H4,24,25,26,27).
What are the key properties of 5-[[1-[(2,3-dichlorophenyl)methyl]piperidin-4-yl]methoxy]quinazoline-2,4-diamine?
5-[[1-[(2,3-dichlorophenyl)methyl]piperidin-4-yl]methoxy]quinazoline-2,4-diamine has a molecular weight of 432.36 g/mol, XLogP of 4.39, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-[(2,3-dichlorophenyl)methyl]piperidin-4-yl]methoxy]quinazoline-2,4-diamine is sourced from PubChem (CID 24978486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).