2-N-[[1-[(2,4-dimethylphenyl)methyl]-4-phenylpiperidin-4-yl]methyl]-6,7-dimethoxy-2-N-methylquinazoline-2,4-diamine

C32H39N5O2 — CID 91206970

IUPAC2-N-[[1-[(2,4-dimethylphenyl)methyl]-4-phenylpiperidin-4-yl]methyl]-6,7-dimethoxy-2-N-methylquinazoline-2,4-diamine
SMILESCOc1cc2nc(N(C)CC3(c4ccccc4)CCN(Cc4ccc(C)cc4C)CC3)nc(N)c2cc1OC
InChIInChI=1S/C32H39N5O2/c1-22-11-12-24(23(2)17-22)20-37-15-13-32(14-16-37,25-9-7-6-8-10-25)21-36(3)31-34-27-19-29(39-5)28(38-4)18-26(27)30(33)35-31/h6-12,17-19H,13-16,20-21H2,1-5H3,(H2,33,34,35)
InChIKeyPDFFLNZPERVDFD-UHFFFAOYSA-N
MW525.70 g/mol
LogP5.52
Rot. Bonds8

About 2-N-[[1-[(2,4-dimethylphenyl)methyl]-4-phenylpiperidin-4-yl]methyl]-6,7-dimethoxy-2-N-methylquinazoline-2,4-diamine

2-N-[[1-[(2,4-dimethylphenyl)methyl]-4-phenylpiperidin-4-yl]methyl]-6,7-dimethoxy-2-N-methylquinazoline-2,4-diamine (PubChem CID 91206970) has the molecular formula C32H39N5O2 and a molecular weight of 525.70 g/mol. Its IUPAC name is 2-N-[[1-[(2,4-dimethylphenyl)methyl]-4-phenylpiperidin-4-yl]methyl]-6,7-dimethoxy-2-N-methylquinazoline-2,4-diamine.

Molecular Properties

Compound Name2-N-[[1-[(2,4-dimethylphenyl)methyl]-4-phenylpiperidin-4-yl]methyl]-6,7-dimethoxy-2-N-methylquinazoline-2,4-diamine
PubChem CID91206970
Molecular FormulaC32H39N5O2
Molecular Weight525.70 g/mol
Exact Mass525.31
IUPAC Name2-N-[[1-[(2,4-dimethylphenyl)methyl]-4-phenylpiperidin-4-yl]methyl]-6,7-dimethoxy-2-N-methylquinazoline-2,4-diamine
SMILESCOc1cc2nc(N(C)CC3(c4ccccc4)CCN(Cc4ccc(C)cc4C)CC3)nc(N)c2cc1OC
InChIInChI=1S/C32H39N5O2/c1-22-11-12-24(23(2)17-22)20-37-15-13-32(14-16-37,25-9-7-6-8-10-25)21-36(3)31-34-27-19-29(39-5)28(38-4)18-26(27)30(33)35-31/h6-12,17-19H,13-16,20-21H2,1-5H3,(H2,33,34,35)
InChIKeyPDFFLNZPERVDFD-UHFFFAOYSA-N
XLogP5.52
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.70
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-N-[[1-[(2,4-dimethylphenyl)methyl]-4-phenylpiperidin-4-yl]methyl]-6,7-dimethoxy-2-N-methylquinazoline-2,4-diamine?
The IUPAC name of 2-N-[[1-[(2,4-dimethylphenyl)methyl]-4-phenylpiperidin-4-yl]methyl]-6,7-dimethoxy-2-N-methylquinazoline-2,4-diamine (CID 91206970) is 2-N-[[1-[(2,4-dimethylphenyl)methyl]-4-phenylpiperidin-4-yl]methyl]-6,7-dimethoxy-2-N-methylquinazoline-2,4-diamine.
What is the SMILES notation for 2-N-[[1-[(2,4-dimethylphenyl)methyl]-4-phenylpiperidin-4-yl]methyl]-6,7-dimethoxy-2-N-methylquinazoline-2,4-diamine?
The canonical SMILES for 2-N-[[1-[(2,4-dimethylphenyl)methyl]-4-phenylpiperidin-4-yl]methyl]-6,7-dimethoxy-2-N-methylquinazoline-2,4-diamine is COc1cc2nc(N(C)CC3(c4ccccc4)CCN(Cc4ccc(C)cc4C)CC3)nc(N)c2cc1OC.
What is the InChIKey of 2-N-[[1-[(2,4-dimethylphenyl)methyl]-4-phenylpiperidin-4-yl]methyl]-6,7-dimethoxy-2-N-methylquinazoline-2,4-diamine?
The InChIKey is PDFFLNZPERVDFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N5O2/c1-22-11-12-24(23(2)17-22)20-37-15-13-32(14-16-37,25-9-7-6-8-10-25)21-36(3)31-34-27-19-29(39-5)28(38-4)18-26(27)30(33)35-31/h6-12,17-19H,13-16,20-21H2,1-5H3,(H2,33,34,35).
What are the key properties of 2-N-[[1-[(2,4-dimethylphenyl)methyl]-4-phenylpiperidin-4-yl]methyl]-6,7-dimethoxy-2-N-methylquinazoline-2,4-diamine?
2-N-[[1-[(2,4-dimethylphenyl)methyl]-4-phenylpiperidin-4-yl]methyl]-6,7-dimethoxy-2-N-methylquinazoline-2,4-diamine has a molecular weight of 525.70 g/mol, XLogP of 5.52, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[[1-[(2,4-dimethylphenyl)methyl]-4-phenylpiperidin-4-yl]methyl]-6,7-dimethoxy-2-N-methylquinazoline-2,4-diamine is sourced from PubChem (CID 91206970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).