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

C22H27N5O — CID 25007433

IUPAC5-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methoxy]quinazoline-2,4-diamine
SMILESCc1cccc(CN2CCC(COc3cccc4nc(N)nc(N)c34)CC2)c1
InChIInChI=1S/C22H27N5O/c1-15-4-2-5-17(12-15)13-27-10-8-16(9-11-27)14-28-19-7-3-6-18-20(19)21(23)26-22(24)25-18/h2-7,12,16H,8-11,13-14H2,1H3,(H4,23,24,25,26)
InChIKeyVPGUMRXGEXEOBQ-UHFFFAOYSA-N
MW377.49 g/mol
LogP3.39
Rot. Bonds5

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

5-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methoxy]quinazoline-2,4-diamine (PubChem CID 25007433) has the molecular formula C22H27N5O and a molecular weight of 377.49 g/mol. Its IUPAC name is 5-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methoxy]quinazoline-2,4-diamine.

Molecular Properties

Compound Name5-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methoxy]quinazoline-2,4-diamine
PubChem CID25007433
Molecular FormulaC22H27N5O
Molecular Weight377.49 g/mol
Exact Mass377.22
IUPAC Name5-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methoxy]quinazoline-2,4-diamine
SMILESCc1cccc(CN2CCC(COc3cccc4nc(N)nc(N)c34)CC2)c1
InChIInChI=1S/C22H27N5O/c1-15-4-2-5-17(12-15)13-27-10-8-16(9-11-27)14-28-19-7-3-6-18-20(19)21(23)26-22(24)25-18/h2-7,12,16H,8-11,13-14H2,1H3,(H4,23,24,25,26)
InChIKeyVPGUMRXGEXEOBQ-UHFFFAOYSA-N
XLogP3.39
TPSA90.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methoxy]quinazoline-2,4-diamine?
The IUPAC name of 5-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methoxy]quinazoline-2,4-diamine (CID 25007433) is 5-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methoxy]quinazoline-2,4-diamine.
What is the SMILES notation for 5-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methoxy]quinazoline-2,4-diamine?
The canonical SMILES for 5-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methoxy]quinazoline-2,4-diamine is Cc1cccc(CN2CCC(COc3cccc4nc(N)nc(N)c34)CC2)c1.
What is the InChIKey of 5-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methoxy]quinazoline-2,4-diamine?
The InChIKey is VPGUMRXGEXEOBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O/c1-15-4-2-5-17(12-15)13-27-10-8-16(9-11-27)14-28-19-7-3-6-18-20(19)21(23)26-22(24)25-18/h2-7,12,16H,8-11,13-14H2,1H3,(H4,23,24,25,26).
What are the key properties of 5-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methoxy]quinazoline-2,4-diamine?
5-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methoxy]quinazoline-2,4-diamine has a molecular weight of 377.49 g/mol, XLogP of 3.39, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methoxy]quinazoline-2,4-diamine is sourced from PubChem (CID 25007433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).