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

C13H16ClN3O2 — CID 136820283

IUPAC7-chloro-2-[(2-methoxypropylamino)methyl]-3H-quinazolin-4-one
SMILESCOC(C)CNCc1nc2cc(Cl)ccc2c(=O)[nH]1
InChIInChI=1S/C13H16ClN3O2/c1-8(19-2)6-15-7-12-16-11-5-9(14)3-4-10(11)13(18)17-12/h3-5,8,15H,6-7H2,1-2H3,(H,16,17,18)
InChIKeyIMDLYXLWZJMLIG-UHFFFAOYSA-N
MW281.74 g/mol
LogP1.70
Rot. Bonds5

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

7-chloro-2-[(2-methoxypropylamino)methyl]-3H-quinazolin-4-one (PubChem CID 136820283) has the molecular formula C13H16ClN3O2 and a molecular weight of 281.74 g/mol. Its IUPAC name is 7-chloro-2-[(2-methoxypropylamino)methyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name7-chloro-2-[(2-methoxypropylamino)methyl]-3H-quinazolin-4-one
PubChem CID136820283
Molecular FormulaC13H16ClN3O2
Molecular Weight281.74 g/mol
Exact Mass281.09
IUPAC Name7-chloro-2-[(2-methoxypropylamino)methyl]-3H-quinazolin-4-one
SMILESCOC(C)CNCc1nc2cc(Cl)ccc2c(=O)[nH]1
InChIInChI=1S/C13H16ClN3O2/c1-8(19-2)6-15-7-12-16-11-5-9(14)3-4-10(11)13(18)17-12/h3-5,8,15H,6-7H2,1-2H3,(H,16,17,18)
InChIKeyIMDLYXLWZJMLIG-UHFFFAOYSA-N
XLogP1.70
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.74
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

7-chloro-2-[(5-methoxypentylamino)methyl]-3H-quinazolin-4-one
CID 136786642
2-[(but-3-enylamino)methyl]-7-chloro-3H-quinazolin-4-one
CID 137000471
2-(2-aminopropyl)-7-chloro-3H-quinazolin-4-one
CID 136917917
7-chloro-2-[(4-methylsulfanylbutylamino)methyl]-3H-quinazolin-4-one
CID 136930268
7-chloro-2-[(4,4,4-trifluorobutan-2-ylamino)methyl]-3H-quinazolin-4-one
CID 136786648
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-[[[(1R)-1-(4-ethylphenyl)-2-methylpropyl]amino]methyl]-3H-quinazolin-4-one
CID 135751440
7-chloro-2-[(1,3-thiazol-5-ylmethylamino)methyl]-3H-quinazolin-4-one
CID 136993685
7-chloro-2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3H-quinazolin-4-one
CID 135809554
2-[[[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]amino]methyl]-7-chloro-3H-quinazolin-4-one
CID 135912359
7-chloro-2-[[[1-(hydroxymethyl)cyclopropyl]methylamino]methyl]-3H-quinazolin-4-one
CID 136952769

Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-[(2-methoxypropylamino)methyl]-3H-quinazolin-4-one?
The IUPAC name of 7-chloro-2-[(2-methoxypropylamino)methyl]-3H-quinazolin-4-one (CID 136820283) is 7-chloro-2-[(2-methoxypropylamino)methyl]-3H-quinazolin-4-one.
What is the SMILES notation for 7-chloro-2-[(2-methoxypropylamino)methyl]-3H-quinazolin-4-one?
The canonical SMILES for 7-chloro-2-[(2-methoxypropylamino)methyl]-3H-quinazolin-4-one is COC(C)CNCc1nc2cc(Cl)ccc2c(=O)[nH]1.
What is the InChIKey of 7-chloro-2-[(2-methoxypropylamino)methyl]-3H-quinazolin-4-one?
The InChIKey is IMDLYXLWZJMLIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O2/c1-8(19-2)6-15-7-12-16-11-5-9(14)3-4-10(11)13(18)17-12/h3-5,8,15H,6-7H2,1-2H3,(H,16,17,18).
What are the key properties of 7-chloro-2-[(2-methoxypropylamino)methyl]-3H-quinazolin-4-one?
7-chloro-2-[(2-methoxypropylamino)methyl]-3H-quinazolin-4-one has a molecular weight of 281.74 g/mol, XLogP of 1.70, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-[(2-methoxypropylamino)methyl]-3H-quinazolin-4-one is sourced from PubChem (CID 136820283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).