2-N-[3-(dimethylamino)propyl]-6-phenyl-4-N-(piperidin-4-ylmethyl)quinazoline-2,4-diamine

C25H34N6 — CID 170452578

IUPAC2-N-[3-(dimethylamino)propyl]-6-phenyl-4-N-(piperidin-4-ylmethyl)quinazoline-2,4-diamine
SMILESCN(C)CCCNc1nc(NCC2CCNCC2)c2cc(-c3ccccc3)ccc2n1
InChIInChI=1S/C25H34N6/c1-31(2)16-6-13-27-25-29-23-10-9-21(20-7-4-3-5-8-20)17-22(23)24(30-25)28-18-19-11-14-26-15-12-19/h3-5,7-10,17,19,26H,6,11-16,18H2,1-2H3,(H2,27,28,29,30)
InChIKeyZQESDCZQQXAWMA-UHFFFAOYSA-N
MW418.59 g/mol
LogP4.07
Rot. Bonds9

About 2-N-[3-(dimethylamino)propyl]-6-phenyl-4-N-(piperidin-4-ylmethyl)quinazoline-2,4-diamine

2-N-[3-(dimethylamino)propyl]-6-phenyl-4-N-(piperidin-4-ylmethyl)quinazoline-2,4-diamine (PubChem CID 170452578) has the molecular formula C25H34N6 and a molecular weight of 418.59 g/mol. Its IUPAC name is 2-N-[3-(dimethylamino)propyl]-6-phenyl-4-N-(piperidin-4-ylmethyl)quinazoline-2,4-diamine.

Molecular Properties

Compound Name2-N-[3-(dimethylamino)propyl]-6-phenyl-4-N-(piperidin-4-ylmethyl)quinazoline-2,4-diamine
PubChem CID170452578
Molecular FormulaC25H34N6
Molecular Weight418.59 g/mol
Exact Mass418.28
IUPAC Name2-N-[3-(dimethylamino)propyl]-6-phenyl-4-N-(piperidin-4-ylmethyl)quinazoline-2,4-diamine
SMILESCN(C)CCCNc1nc(NCC2CCNCC2)c2cc(-c3ccccc3)ccc2n1
InChIInChI=1S/C25H34N6/c1-31(2)16-6-13-27-25-29-23-10-9-21(20-7-4-3-5-8-20)17-22(23)24(30-25)28-18-19-11-14-26-15-12-19/h3-5,7-10,17,19,26H,6,11-16,18H2,1-2H3,(H2,27,28,29,30)
InChIKeyZQESDCZQQXAWMA-UHFFFAOYSA-N
XLogP4.07
TPSA65.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.59
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-N-[3-(dimethylamino)propyl]-6-phenyl-4-N-(piperidin-4-ylmethyl)quinazoline-2,4-diamine?
The IUPAC name of 2-N-[3-(dimethylamino)propyl]-6-phenyl-4-N-(piperidin-4-ylmethyl)quinazoline-2,4-diamine (CID 170452578) is 2-N-[3-(dimethylamino)propyl]-6-phenyl-4-N-(piperidin-4-ylmethyl)quinazoline-2,4-diamine.
What is the SMILES notation for 2-N-[3-(dimethylamino)propyl]-6-phenyl-4-N-(piperidin-4-ylmethyl)quinazoline-2,4-diamine?
The canonical SMILES for 2-N-[3-(dimethylamino)propyl]-6-phenyl-4-N-(piperidin-4-ylmethyl)quinazoline-2,4-diamine is CN(C)CCCNc1nc(NCC2CCNCC2)c2cc(-c3ccccc3)ccc2n1.
What is the InChIKey of 2-N-[3-(dimethylamino)propyl]-6-phenyl-4-N-(piperidin-4-ylmethyl)quinazoline-2,4-diamine?
The InChIKey is ZQESDCZQQXAWMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N6/c1-31(2)16-6-13-27-25-29-23-10-9-21(20-7-4-3-5-8-20)17-22(23)24(30-25)28-18-19-11-14-26-15-12-19/h3-5,7-10,17,19,26H,6,11-16,18H2,1-2H3,(H2,27,28,29,30).
What are the key properties of 2-N-[3-(dimethylamino)propyl]-6-phenyl-4-N-(piperidin-4-ylmethyl)quinazoline-2,4-diamine?
2-N-[3-(dimethylamino)propyl]-6-phenyl-4-N-(piperidin-4-ylmethyl)quinazoline-2,4-diamine has a molecular weight of 418.59 g/mol, XLogP of 4.07, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[3-(dimethylamino)propyl]-6-phenyl-4-N-(piperidin-4-ylmethyl)quinazoline-2,4-diamine is sourced from PubChem (CID 170452578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).