2-[(2-but-3-enoxyethylamino)methyl]-7-chloro-3H-quinazolin-4-one

C15H18ClN3O2 — CID 136690678

IUPAC2-[(2-but-3-enoxyethylamino)methyl]-7-chloro-3H-quinazolin-4-one
SMILESC=CCCOCCNCc1nc2cc(Cl)ccc2c(=O)[nH]1
InChIInChI=1S/C15H18ClN3O2/c1-2-3-7-21-8-6-17-10-14-18-13-9-11(16)4-5-12(13)15(20)19-14/h2,4-5,9,17H,1,3,6-8,10H2,(H,18,19,20)
InChIKeyTZIZOGVHTNEBOE-UHFFFAOYSA-N
MW307.78 g/mol
LogP2.26
Rot. Bonds8

About 2-[(2-but-3-enoxyethylamino)methyl]-7-chloro-3H-quinazolin-4-one

2-[(2-but-3-enoxyethylamino)methyl]-7-chloro-3H-quinazolin-4-one (PubChem CID 136690678) has the molecular formula C15H18ClN3O2 and a molecular weight of 307.78 g/mol. Its IUPAC name is 2-[(2-but-3-enoxyethylamino)methyl]-7-chloro-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[(2-but-3-enoxyethylamino)methyl]-7-chloro-3H-quinazolin-4-one
PubChem CID136690678
Molecular FormulaC15H18ClN3O2
Molecular Weight307.78 g/mol
Exact Mass307.11
IUPAC Name2-[(2-but-3-enoxyethylamino)methyl]-7-chloro-3H-quinazolin-4-one
SMILESC=CCCOCCNCc1nc2cc(Cl)ccc2c(=O)[nH]1
InChIInChI=1S/C15H18ClN3O2/c1-2-3-7-21-8-6-17-10-14-18-13-9-11(16)4-5-12(13)15(20)19-14/h2,4-5,9,17H,1,3,6-8,10H2,(H,18,19,20)
InChIKeyTZIZOGVHTNEBOE-UHFFFAOYSA-N
XLogP2.26
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.78
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(but-3-enylamino)methyl]-7-chloro-3H-quinazolin-4-one
CID 137000471
7-chloro-2-[(5-methoxypentylamino)methyl]-3H-quinazolin-4-one
CID 136786642
7-chloro-2-[(4-methylsulfanylbutylamino)methyl]-3H-quinazolin-4-one
CID 136930268
7-chloro-2-[(2-methoxypropylamino)methyl]-3H-quinazolin-4-one
CID 136820283
7-chloro-2-[(1,3-thiazol-5-ylmethylamino)methyl]-3H-quinazolin-4-one
CID 136993685
7-chloro-2-[[[1-(hydroxymethyl)cyclopropyl]methylamino]methyl]-3H-quinazolin-4-one
CID 136952769
7-chloro-2-[(pyridazin-3-ylmethylamino)methyl]-3H-quinazolin-4-one
CID 136827796
7-chloro-2-[(1-ethylsulfanylpropan-2-ylamino)methyl]-3H-quinazolin-4-one
CID 136954266
3-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methylamino]butanamide
CID 136952206
7-chloro-2-[[(1-methylpyrazol-3-yl)amino]methyl]-3H-quinazolin-4-one
CID 136921064
7-chloro-2-[(4,4,4-trifluorobutan-2-ylamino)methyl]-3H-quinazolin-4-one
CID 136786648
2-(2-aminopropyl)-7-chloro-3H-quinazolin-4-one
CID 136917917

Frequently Asked Questions

What is the IUPAC name of 2-[(2-but-3-enoxyethylamino)methyl]-7-chloro-3H-quinazolin-4-one?
The IUPAC name of 2-[(2-but-3-enoxyethylamino)methyl]-7-chloro-3H-quinazolin-4-one (CID 136690678) is 2-[(2-but-3-enoxyethylamino)methyl]-7-chloro-3H-quinazolin-4-one.
What is the SMILES notation for 2-[(2-but-3-enoxyethylamino)methyl]-7-chloro-3H-quinazolin-4-one?
The canonical SMILES for 2-[(2-but-3-enoxyethylamino)methyl]-7-chloro-3H-quinazolin-4-one is C=CCCOCCNCc1nc2cc(Cl)ccc2c(=O)[nH]1.
What is the InChIKey of 2-[(2-but-3-enoxyethylamino)methyl]-7-chloro-3H-quinazolin-4-one?
The InChIKey is TZIZOGVHTNEBOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3O2/c1-2-3-7-21-8-6-17-10-14-18-13-9-11(16)4-5-12(13)15(20)19-14/h2,4-5,9,17H,1,3,6-8,10H2,(H,18,19,20).
What are the key properties of 2-[(2-but-3-enoxyethylamino)methyl]-7-chloro-3H-quinazolin-4-one?
2-[(2-but-3-enoxyethylamino)methyl]-7-chloro-3H-quinazolin-4-one has a molecular weight of 307.78 g/mol, XLogP of 2.26, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-but-3-enoxyethylamino)methyl]-7-chloro-3H-quinazolin-4-one is sourced from PubChem (CID 136690678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).