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

C13H14ClN3O — CID 137000471

IUPAC2-[(but-3-enylamino)methyl]-7-chloro-3H-quinazolin-4-one
SMILESC=CCCNCc1nc2cc(Cl)ccc2c(=O)[nH]1
InChIInChI=1S/C13H14ClN3O/c1-2-3-6-15-8-12-16-11-7-9(14)4-5-10(11)13(18)17-12/h2,4-5,7,15H,1,3,6,8H2,(H,16,17,18)
InChIKeyKSXIZPPQOYXZTE-UHFFFAOYSA-N
MW263.73 g/mol
LogP2.24
Rot. Bonds5

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

2-[(but-3-enylamino)methyl]-7-chloro-3H-quinazolin-4-one (PubChem CID 137000471) has the molecular formula C13H14ClN3O and a molecular weight of 263.73 g/mol. Its IUPAC name is 2-[(but-3-enylamino)methyl]-7-chloro-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[(but-3-enylamino)methyl]-7-chloro-3H-quinazolin-4-one
PubChem CID137000471
Molecular FormulaC13H14ClN3O
Molecular Weight263.73 g/mol
Exact Mass263.08
IUPAC Name2-[(but-3-enylamino)methyl]-7-chloro-3H-quinazolin-4-one
SMILESC=CCCNCc1nc2cc(Cl)ccc2c(=O)[nH]1
InChIInChI=1S/C13H14ClN3O/c1-2-3-6-15-8-12-16-11-7-9(14)4-5-10(11)13(18)17-12/h2,4-5,7,15H,1,3,6,8H2,(H,16,17,18)
InChIKeyKSXIZPPQOYXZTE-UHFFFAOYSA-N
XLogP2.24
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.73
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[(2-but-3-enoxyethylamino)methyl]-7-chloro-3H-quinazolin-4-one
CID 136690678
7-chloro-2-[(4-methylsulfanylbutylamino)methyl]-3H-quinazolin-4-one
CID 136930268
7-chloro-2-[(5-methoxypentylamino)methyl]-3H-quinazolin-4-one
CID 136786642
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
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
7-chloro-2-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-3H-quinazolin-4-one
CID 135951727

Frequently Asked Questions

What is the IUPAC name of 2-[(but-3-enylamino)methyl]-7-chloro-3H-quinazolin-4-one?
The IUPAC name of 2-[(but-3-enylamino)methyl]-7-chloro-3H-quinazolin-4-one (CID 137000471) is 2-[(but-3-enylamino)methyl]-7-chloro-3H-quinazolin-4-one.
What is the SMILES notation for 2-[(but-3-enylamino)methyl]-7-chloro-3H-quinazolin-4-one?
The canonical SMILES for 2-[(but-3-enylamino)methyl]-7-chloro-3H-quinazolin-4-one is C=CCCNCc1nc2cc(Cl)ccc2c(=O)[nH]1.
What is the InChIKey of 2-[(but-3-enylamino)methyl]-7-chloro-3H-quinazolin-4-one?
The InChIKey is KSXIZPPQOYXZTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O/c1-2-3-6-15-8-12-16-11-7-9(14)4-5-10(11)13(18)17-12/h2,4-5,7,15H,1,3,6,8H2,(H,16,17,18).
What are the key properties of 2-[(but-3-enylamino)methyl]-7-chloro-3H-quinazolin-4-one?
2-[(but-3-enylamino)methyl]-7-chloro-3H-quinazolin-4-one has a molecular weight of 263.73 g/mol, XLogP of 2.24, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(but-3-enylamino)methyl]-7-chloro-3H-quinazolin-4-one is sourced from PubChem (CID 137000471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).