N'-[2-[(dimethylamino)methyl]quinazolin-4-yl]-N-methylpropane-1,3-diamine;ethane;N-[2-(trifluoromethyl)phenyl]formamide

C25H35F3N6O — CID 143396648

IUPACN'-[2-[(dimethylamino)methyl]quinazolin-4-yl]-N-methylpropane-1,3-diamine;ethane;N-[2-(trifluoromethyl)phenyl]formamide
SMILESCC.CNCCCNc1nc(CN(C)C)nc2ccccc12.O=CNc1ccccc1C(F)(F)F
InChIInChI=1S/C15H23N5.C8H6F3NO.C2H6/c1-16-9-6-10-17-15-12-7-4-5-8-13(12)18-14(19-15)11-20(2)3;9-8(10,11)6-3-1-2-4-7(6)12-5-13;1-2/h4-5,7-8,16H,6,9-11H2,1-3H3,(H,17,18,19);1-5H,(H,12,13);1-2H3
InChIKeyINJAIIZZDDLXGK-UHFFFAOYSA-N
MW492.59 g/mol
LogP5.01
Rot. Bonds9

About N'-[2-[(dimethylamino)methyl]quinazolin-4-yl]-N-methylpropane-1,3-diamine;ethane;N-[2-(trifluoromethyl)phenyl]formamide

N'-[2-[(dimethylamino)methyl]quinazolin-4-yl]-N-methylpropane-1,3-diamine;ethane;N-[2-(trifluoromethyl)phenyl]formamide (PubChem CID 143396648) has the molecular formula C25H35F3N6O and a molecular weight of 492.59 g/mol. Its IUPAC name is N'-[2-[(dimethylamino)methyl]quinazolin-4-yl]-N-methylpropane-1,3-diamine;ethane;N-[2-(trifluoromethyl)phenyl]formamide.

Molecular Properties

Compound NameN'-[2-[(dimethylamino)methyl]quinazolin-4-yl]-N-methylpropane-1,3-diamine;ethane;N-[2-(trifluoromethyl)phenyl]formamide
PubChem CID143396648
Molecular FormulaC25H35F3N6O
Molecular Weight492.59 g/mol
Exact Mass492.28
IUPAC NameN'-[2-[(dimethylamino)methyl]quinazolin-4-yl]-N-methylpropane-1,3-diamine;ethane;N-[2-(trifluoromethyl)phenyl]formamide
SMILESCC.CNCCCNc1nc(CN(C)C)nc2ccccc12.O=CNc1ccccc1C(F)(F)F
InChIInChI=1S/C15H23N5.C8H6F3NO.C2H6/c1-16-9-6-10-17-15-12-7-4-5-8-13(12)18-14(19-15)11-20(2)3;9-8(10,11)6-3-1-2-4-7(6)12-5-13;1-2/h4-5,7-8,16H,6,9-11H2,1-3H3,(H,17,18,19);1-5H,(H,12,13);1-2H3
InChIKeyINJAIIZZDDLXGK-UHFFFAOYSA-N
XLogP5.01
TPSA82.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.59
LogP ≤ 55.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2,3-dihydro-1H-indene-2-carbaldehyde;N'-[2-[(dimethylamino)methyl]quinazolin-4-yl]-N-methylpropane-1,3-diamine
CID 143396564
1-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]-1-methyl-3-[2-(trifluoromethyl)phenyl]urea
CID 58797162
N'-[2-[(dimethylamino)methyl]quinazolin-4-yl]propane-1,3-diamine
CID 143396865
N-[[4-[3-(dimethylamino)propylamino]quinazolin-2-yl]methyl]-N-methyl-2-(trifluoromethyl)benzamide
CID 58796996
methyl 4-[[2-[[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]methyl]quinazolin-4-yl]amino]butanoate
CID 26358926
N-methyl-N'-[2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]quinazolin-4-yl]propane-1,3-diamine
CID 143396543
N'-[2-[[(3-chloro-4-methylphenyl)methyl-methylamino]methyl]quinazolin-4-yl]-N-methylpropane-1,3-diamine
CID 143396502
N-methyl-N'-[2-[[methyl-[[4-(2-phenylethynyl)phenyl]methyl]amino]methyl]quinazolin-4-yl]propane-1,3-diamine
CID 143396654
N-methyl-N'-[2-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]quinazolin-4-yl]propane-1,3-diamine
CID 143397861
2-benzyl-3-iodo-N-methyl-N-[[4-[3-(methylamino)propylamino]quinazolin-2-yl]methyl]propanamide
CID 143396610
2-[(dimethylamino)methyl]-N-[2-(4-methoxyphenoxy)ethyl]quinazolin-4-amine
CID 21003978
N'-[2-[[1,3-benzodioxol-4-ylmethyl(methyl)amino]methyl]quinazolin-4-yl]-N-methylbutane-1,4-diamine
CID 143396614

Frequently Asked Questions

What is the IUPAC name of N'-[2-[(dimethylamino)methyl]quinazolin-4-yl]-N-methylpropane-1,3-diamine;ethane;N-[2-(trifluoromethyl)phenyl]formamide?
The IUPAC name of N'-[2-[(dimethylamino)methyl]quinazolin-4-yl]-N-methylpropane-1,3-diamine;ethane;N-[2-(trifluoromethyl)phenyl]formamide (CID 143396648) is N'-[2-[(dimethylamino)methyl]quinazolin-4-yl]-N-methylpropane-1,3-diamine;ethane;N-[2-(trifluoromethyl)phenyl]formamide.
What is the SMILES notation for N'-[2-[(dimethylamino)methyl]quinazolin-4-yl]-N-methylpropane-1,3-diamine;ethane;N-[2-(trifluoromethyl)phenyl]formamide?
The canonical SMILES for N'-[2-[(dimethylamino)methyl]quinazolin-4-yl]-N-methylpropane-1,3-diamine;ethane;N-[2-(trifluoromethyl)phenyl]formamide is CC.CNCCCNc1nc(CN(C)C)nc2ccccc12.O=CNc1ccccc1C(F)(F)F.
What is the InChIKey of N'-[2-[(dimethylamino)methyl]quinazolin-4-yl]-N-methylpropane-1,3-diamine;ethane;N-[2-(trifluoromethyl)phenyl]formamide?
The InChIKey is INJAIIZZDDLXGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N5.C8H6F3NO.C2H6/c1-16-9-6-10-17-15-12-7-4-5-8-13(12)18-14(19-15)11-20(2)3;9-8(10,11)6-3-1-2-4-7(6)12-5-13;1-2/h4-5,7-8,16H,6,9-11H2,1-3H3,(H,17,18,19);1-5H,(H,12,13);1-2H3.
What are the key properties of N'-[2-[(dimethylamino)methyl]quinazolin-4-yl]-N-methylpropane-1,3-diamine;ethane;N-[2-(trifluoromethyl)phenyl]formamide?
N'-[2-[(dimethylamino)methyl]quinazolin-4-yl]-N-methylpropane-1,3-diamine;ethane;N-[2-(trifluoromethyl)phenyl]formamide has a molecular weight of 492.59 g/mol, XLogP of 5.01, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[(dimethylamino)methyl]quinazolin-4-yl]-N-methylpropane-1,3-diamine;ethane;N-[2-(trifluoromethyl)phenyl]formamide is sourced from PubChem (CID 143396648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).