2-chloro-N-[[3-[(6-prop-2-ynoxyquinazolin-4-yl)amino]phenyl]methyl]acetamide

C20H17ClN4O2 — CID 162395886

IUPAC2-chloro-N-[[3-[(6-prop-2-ynoxyquinazolin-4-yl)amino]phenyl]methyl]acetamide
SMILESC#CCOc1ccc2ncnc(Nc3cccc(CNC(=O)CCl)c3)c2c1
InChIInChI=1S/C20H17ClN4O2/c1-2-8-27-16-6-7-18-17(10-16)20(24-13-23-18)25-15-5-3-4-14(9-15)12-22-19(26)11-21/h1,3-7,9-10,13H,8,11-12H2,(H,22,26)(H,23,24,25)
InChIKeyTUBMURSTQKWKQF-UHFFFAOYSA-N
MW380.84 g/mol
LogP3.24
Rot. Bonds7

About 2-chloro-N-[[3-[(6-prop-2-ynoxyquinazolin-4-yl)amino]phenyl]methyl]acetamide

2-chloro-N-[[3-[(6-prop-2-ynoxyquinazolin-4-yl)amino]phenyl]methyl]acetamide (PubChem CID 162395886) has the molecular formula C20H17ClN4O2 and a molecular weight of 380.84 g/mol. Its IUPAC name is 2-chloro-N-[[3-[(6-prop-2-ynoxyquinazolin-4-yl)amino]phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-chloro-N-[[3-[(6-prop-2-ynoxyquinazolin-4-yl)amino]phenyl]methyl]acetamide
PubChem CID162395886
Molecular FormulaC20H17ClN4O2
Molecular Weight380.84 g/mol
Exact Mass380.10
IUPAC Name2-chloro-N-[[3-[(6-prop-2-ynoxyquinazolin-4-yl)amino]phenyl]methyl]acetamide
SMILESC#CCOc1ccc2ncnc(Nc3cccc(CNC(=O)CCl)c3)c2c1
InChIInChI=1S/C20H17ClN4O2/c1-2-8-27-16-6-7-18-17(10-16)20(24-13-23-18)25-15-5-3-4-14(9-15)12-22-19(26)11-21/h1,3-7,9-10,13H,8,11-12H2,(H,22,26)(H,23,24,25)
InChIKeyTUBMURSTQKWKQF-UHFFFAOYSA-N
XLogP3.24
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.84
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(3-ethynylanilino)quinazolin-6-yl]oxy-N-hydroxypropanamide
CID 24945016
4-N-(3-prop-2-ynoxyphenyl)quinazoline-4,7-diamine
CID 169450976
N-[3-(chloromethyl)phenyl]quinazolin-4-amine
CID 65027326
N-(3-ethynylphenyl)-6-methoxyquinazolin-4-amine;hydrochloride
CID 18925055
methyl 2-[3-[(6-fluoroquinazolin-4-yl)amino]phenyl]acetate
CID 133443561
3-[(2-chloroacetyl)amino]-N-(3-prop-2-ynoxyphenyl)benzamide
CID 146450953
1-[4-(3-ethynylanilino)quinazolin-6-yl]-3-(2-methoxyethyl)urea
CID 44600757
2-[7-(carboxymethyl)-4-(3-ethynylanilino)quinazolin-6-yl]acetic acid
CID 87085203
6-N-(2-chloroethyl)-4-N-(3-methoxyphenyl)quinazoline-4,6-diamine
CID 166972075
(2S)-2-chloro-1-[4-(3-methoxyanilino)quinazolin-6-yl]propan-1-one
CID 169450910
methyl 4-(3-ethynylanilino)quinazoline-6-carboxylate;hydrochloride
CID 18925071
6-(1H-benzimidazol-2-ylmethoxy)-N-(3-ethynylphenyl)quinazolin-4-amine
CID 143645591

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[3-[(6-prop-2-ynoxyquinazolin-4-yl)amino]phenyl]methyl]acetamide?
The IUPAC name of 2-chloro-N-[[3-[(6-prop-2-ynoxyquinazolin-4-yl)amino]phenyl]methyl]acetamide (CID 162395886) is 2-chloro-N-[[3-[(6-prop-2-ynoxyquinazolin-4-yl)amino]phenyl]methyl]acetamide.
What is the SMILES notation for 2-chloro-N-[[3-[(6-prop-2-ynoxyquinazolin-4-yl)amino]phenyl]methyl]acetamide?
The canonical SMILES for 2-chloro-N-[[3-[(6-prop-2-ynoxyquinazolin-4-yl)amino]phenyl]methyl]acetamide is C#CCOc1ccc2ncnc(Nc3cccc(CNC(=O)CCl)c3)c2c1.
What is the InChIKey of 2-chloro-N-[[3-[(6-prop-2-ynoxyquinazolin-4-yl)amino]phenyl]methyl]acetamide?
The InChIKey is TUBMURSTQKWKQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4O2/c1-2-8-27-16-6-7-18-17(10-16)20(24-13-23-18)25-15-5-3-4-14(9-15)12-22-19(26)11-21/h1,3-7,9-10,13H,8,11-12H2,(H,22,26)(H,23,24,25).
What are the key properties of 2-chloro-N-[[3-[(6-prop-2-ynoxyquinazolin-4-yl)amino]phenyl]methyl]acetamide?
2-chloro-N-[[3-[(6-prop-2-ynoxyquinazolin-4-yl)amino]phenyl]methyl]acetamide has a molecular weight of 380.84 g/mol, XLogP of 3.24, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[3-[(6-prop-2-ynoxyquinazolin-4-yl)amino]phenyl]methyl]acetamide is sourced from PubChem (CID 162395886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).