N-[2-(butylamino)ethyl]-4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzamide

C26H31N5O2 — CID 135603718

IUPACN-[2-(butylamino)ethyl]-4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzamide
SMILESC#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)NCCNCCCC)cc1
InChIInChI=1S/C26H31N5O2/c1-4-6-13-27-14-15-28-25(32)21-8-10-22(11-9-21)31(16-5-2)18-20-7-12-24-23(17-20)26(33)30-19(3)29-24/h2,7-12,17,27H,4,6,13-16,18H2,1,3H3,(H,28,32)(H,29,30,33)
InChIKeyCJUGHJDQEROQRG-UHFFFAOYSA-N
MW445.57 g/mol
LogP2.99
Rot. Bonds11

About N-[2-(butylamino)ethyl]-4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzamide

N-[2-(butylamino)ethyl]-4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzamide (PubChem CID 135603718) has the molecular formula C26H31N5O2 and a molecular weight of 445.57 g/mol. Its IUPAC name is N-[2-(butylamino)ethyl]-4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzamide.

Molecular Properties

Compound NameN-[2-(butylamino)ethyl]-4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzamide
PubChem CID135603718
Molecular FormulaC26H31N5O2
Molecular Weight445.57 g/mol
Exact Mass445.25
IUPAC NameN-[2-(butylamino)ethyl]-4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzamide
SMILESC#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)NCCNCCCC)cc1
InChIInChI=1S/C26H31N5O2/c1-4-6-13-27-14-15-28-25(32)21-8-10-22(11-9-21)31(16-5-2)18-20-7-12-24-23(17-20)26(33)30-19(3)29-24/h2,7-12,17,27H,4,6,13-16,18H2,1,3H3,(H,28,32)(H,29,30,33)
InChIKeyCJUGHJDQEROQRG-UHFFFAOYSA-N
XLogP2.99
TPSA90.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.57
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzamide
CID 135531200
N-methyl-4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzamide
CID 135543646
N-[4-[3-[hydroxy(dimethyl)silyl]propylamino]-4-oxobutyl]-4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzamide
CID 147145988
[2-methyl-1-[[4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]propyl]phosphonic acid
CID 135407610
4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-N-(2-oxo-1-phenylpropyl)benzamide
CID 135674986
N-(1-diethoxyphosphoryl-2-methylpropyl)-4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzamide
CID 135755293
(4S)-5-[[(1S)-1-carboxyethyl]amino]-4-[[4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]-5-oxopentanoic acid
CID 135474466
N-[6-[(4-acetyl-N-prop-2-ynylanilino)methyl]-4-oxo-3H-quinazolin-2-yl]acetamide
CID 136705139
2-methyl-6-[(4-nitro-N-prop-2-ynylanilino)methyl]-3H-quinazolin-4-one
CID 135536787
(2S)-2-[[4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]-3-(4-nitrophenyl)propanoic acid
CID 135544370
tert-butyl (2S)-5-amino-2-[[(4S)-4-[[4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-5-oxopentanoate
CID 135474534
4-[[2-(2,2-dimethylpropanoylamino)-4-oxo-3H-quinazolin-6-yl]methyl-prop-2-ynylamino]-N-(2H-tetrazol-5-yl)benzamide
CID 135855757

Frequently Asked Questions

What is the IUPAC name of N-[2-(butylamino)ethyl]-4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzamide?
The IUPAC name of N-[2-(butylamino)ethyl]-4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzamide (CID 135603718) is N-[2-(butylamino)ethyl]-4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzamide.
What is the SMILES notation for N-[2-(butylamino)ethyl]-4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzamide?
The canonical SMILES for N-[2-(butylamino)ethyl]-4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzamide is C#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)NCCNCCCC)cc1.
What is the InChIKey of N-[2-(butylamino)ethyl]-4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzamide?
The InChIKey is CJUGHJDQEROQRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O2/c1-4-6-13-27-14-15-28-25(32)21-8-10-22(11-9-21)31(16-5-2)18-20-7-12-24-23(17-20)26(33)30-19(3)29-24/h2,7-12,17,27H,4,6,13-16,18H2,1,3H3,(H,28,32)(H,29,30,33).
What are the key properties of N-[2-(butylamino)ethyl]-4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzamide?
N-[2-(butylamino)ethyl]-4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzamide has a molecular weight of 445.57 g/mol, XLogP of 2.99, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(butylamino)ethyl]-4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzamide is sourced from PubChem (CID 135603718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).