N-[[4-(dimethylamino)phenyl]methyl]-4-(3-methylanilino)quinazoline-2-carboxamide

C25H25N5O — CID 20966082

IUPACN-[[4-(dimethylamino)phenyl]methyl]-4-(3-methylanilino)quinazoline-2-carboxamide
SMILESCc1cccc(Nc2nc(C(=O)NCc3ccc(N(C)C)cc3)nc3ccccc23)c1
InChIInChI=1S/C25H25N5O/c1-17-7-6-8-19(15-17)27-23-21-9-4-5-10-22(21)28-24(29-23)25(31)26-16-18-11-13-20(14-12-18)30(2)3/h4-15H,16H2,1-3H3,(H,26,31)(H,27,28,29)
InChIKeyQGIIFYUDHSCERK-UHFFFAOYSA-N
MW411.51 g/mol
LogP4.68
Rot. Bonds6

About N-[[4-(dimethylamino)phenyl]methyl]-4-(3-methylanilino)quinazoline-2-carboxamide

N-[[4-(dimethylamino)phenyl]methyl]-4-(3-methylanilino)quinazoline-2-carboxamide (PubChem CID 20966082) has the molecular formula C25H25N5O and a molecular weight of 411.51 g/mol. Its IUPAC name is N-[[4-(dimethylamino)phenyl]methyl]-4-(3-methylanilino)quinazoline-2-carboxamide.

Molecular Properties

Compound NameN-[[4-(dimethylamino)phenyl]methyl]-4-(3-methylanilino)quinazoline-2-carboxamide
PubChem CID20966082
Molecular FormulaC25H25N5O
Molecular Weight411.51 g/mol
Exact Mass411.21
IUPAC NameN-[[4-(dimethylamino)phenyl]methyl]-4-(3-methylanilino)quinazoline-2-carboxamide
SMILESCc1cccc(Nc2nc(C(=O)NCc3ccc(N(C)C)cc3)nc3ccccc23)c1
InChIInChI=1S/C25H25N5O/c1-17-7-6-8-19(15-17)27-23-21-9-4-5-10-22(21)28-24(29-23)25(31)26-16-18-11-13-20(14-12-18)30(2)3/h4-15H,16H2,1-3H3,(H,26,31)(H,27,28,29)
InChIKeyQGIIFYUDHSCERK-UHFFFAOYSA-N
XLogP4.68
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-4-(3-methylanilino)quinazoline-2-carboxamide?
The IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-4-(3-methylanilino)quinazoline-2-carboxamide (CID 20966082) is N-[[4-(dimethylamino)phenyl]methyl]-4-(3-methylanilino)quinazoline-2-carboxamide.
What is the SMILES notation for N-[[4-(dimethylamino)phenyl]methyl]-4-(3-methylanilino)quinazoline-2-carboxamide?
The canonical SMILES for N-[[4-(dimethylamino)phenyl]methyl]-4-(3-methylanilino)quinazoline-2-carboxamide is Cc1cccc(Nc2nc(C(=O)NCc3ccc(N(C)C)cc3)nc3ccccc23)c1.
What is the InChIKey of N-[[4-(dimethylamino)phenyl]methyl]-4-(3-methylanilino)quinazoline-2-carboxamide?
The InChIKey is QGIIFYUDHSCERK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O/c1-17-7-6-8-19(15-17)27-23-21-9-4-5-10-22(21)28-24(29-23)25(31)26-16-18-11-13-20(14-12-18)30(2)3/h4-15H,16H2,1-3H3,(H,26,31)(H,27,28,29).
What are the key properties of N-[[4-(dimethylamino)phenyl]methyl]-4-(3-methylanilino)quinazoline-2-carboxamide?
N-[[4-(dimethylamino)phenyl]methyl]-4-(3-methylanilino)quinazoline-2-carboxamide has a molecular weight of 411.51 g/mol, XLogP of 4.68, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(dimethylamino)phenyl]methyl]-4-(3-methylanilino)quinazoline-2-carboxamide is sourced from PubChem (CID 20966082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).