N-[3-[(dimethylamino)methyl]-5-[(6-ethynylquinazolin-2-yl)amino]phenyl]formamide

C20H19N5O — CID 89070299

IUPACN-[3-[(dimethylamino)methyl]-5-[(6-ethynylquinazolin-2-yl)amino]phenyl]formamide
SMILESC#Cc1ccc2nc(Nc3cc(CN(C)C)cc(NC=O)c3)ncc2c1
InChIInChI=1S/C20H19N5O/c1-4-14-5-6-19-16(7-14)11-21-20(24-19)23-18-9-15(12-25(2)3)8-17(10-18)22-13-26/h1,5-11,13H,12H2,2-3H3,(H,22,26)(H,21,23,24)
InChIKeyKGOQXTMPMLXCHB-UHFFFAOYSA-N
MW345.41 g/mol
LogP2.98
Rot. Bonds6

About N-[3-[(dimethylamino)methyl]-5-[(6-ethynylquinazolin-2-yl)amino]phenyl]formamide

N-[3-[(dimethylamino)methyl]-5-[(6-ethynylquinazolin-2-yl)amino]phenyl]formamide (PubChem CID 89070299) has the molecular formula C20H19N5O and a molecular weight of 345.41 g/mol. Its IUPAC name is N-[3-[(dimethylamino)methyl]-5-[(6-ethynylquinazolin-2-yl)amino]phenyl]formamide.

Molecular Properties

Compound NameN-[3-[(dimethylamino)methyl]-5-[(6-ethynylquinazolin-2-yl)amino]phenyl]formamide
PubChem CID89070299
Molecular FormulaC20H19N5O
Molecular Weight345.41 g/mol
Exact Mass345.16
IUPAC NameN-[3-[(dimethylamino)methyl]-5-[(6-ethynylquinazolin-2-yl)amino]phenyl]formamide
SMILESC#Cc1ccc2nc(Nc3cc(CN(C)C)cc(NC=O)c3)ncc2c1
InChIInChI=1S/C20H19N5O/c1-4-14-5-6-19-16(7-14)11-21-20(24-19)23-18-9-15(12-25(2)3)8-17(10-18)22-13-26/h1,5-11,13H,12H2,2-3H3,(H,22,26)(H,21,23,24)
InChIKeyKGOQXTMPMLXCHB-UHFFFAOYSA-N
XLogP2.98
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.41
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(dimethylamino)methyl]-5-[(6-ethynylquinazolin-2-yl)amino]phenyl]formamide?
The IUPAC name of N-[3-[(dimethylamino)methyl]-5-[(6-ethynylquinazolin-2-yl)amino]phenyl]formamide (CID 89070299) is N-[3-[(dimethylamino)methyl]-5-[(6-ethynylquinazolin-2-yl)amino]phenyl]formamide.
What is the SMILES notation for N-[3-[(dimethylamino)methyl]-5-[(6-ethynylquinazolin-2-yl)amino]phenyl]formamide?
The canonical SMILES for N-[3-[(dimethylamino)methyl]-5-[(6-ethynylquinazolin-2-yl)amino]phenyl]formamide is C#Cc1ccc2nc(Nc3cc(CN(C)C)cc(NC=O)c3)ncc2c1.
What is the InChIKey of N-[3-[(dimethylamino)methyl]-5-[(6-ethynylquinazolin-2-yl)amino]phenyl]formamide?
The InChIKey is KGOQXTMPMLXCHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O/c1-4-14-5-6-19-16(7-14)11-21-20(24-19)23-18-9-15(12-25(2)3)8-17(10-18)22-13-26/h1,5-11,13H,12H2,2-3H3,(H,22,26)(H,21,23,24).
What are the key properties of N-[3-[(dimethylamino)methyl]-5-[(6-ethynylquinazolin-2-yl)amino]phenyl]formamide?
N-[3-[(dimethylamino)methyl]-5-[(6-ethynylquinazolin-2-yl)amino]phenyl]formamide has a molecular weight of 345.41 g/mol, XLogP of 2.98, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(dimethylamino)methyl]-5-[(6-ethynylquinazolin-2-yl)amino]phenyl]formamide is sourced from PubChem (CID 89070299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).