7-chloro-2-[(1-ethylsulfanylpropan-2-ylamino)methyl]-3H-quinazolin-4-one

C14H18ClN3OS — CID 136954266

IUPAC7-chloro-2-[(1-ethylsulfanylpropan-2-ylamino)methyl]-3H-quinazolin-4-one
SMILESCCSCC(C)NCc1nc2cc(Cl)ccc2c(=O)[nH]1
InChIInChI=1S/C14H18ClN3OS/c1-3-20-8-9(2)16-7-13-17-12-6-10(15)4-5-11(12)14(19)18-13/h4-6,9,16H,3,7-8H2,1-2H3,(H,17,18,19)
InChIKeyNUERZLMICDNVPH-UHFFFAOYSA-N
MW311.84 g/mol
LogP2.81
Rot. Bonds6

About 7-chloro-2-[(1-ethylsulfanylpropan-2-ylamino)methyl]-3H-quinazolin-4-one

7-chloro-2-[(1-ethylsulfanylpropan-2-ylamino)methyl]-3H-quinazolin-4-one (PubChem CID 136954266) has the molecular formula C14H18ClN3OS and a molecular weight of 311.84 g/mol. Its IUPAC name is 7-chloro-2-[(1-ethylsulfanylpropan-2-ylamino)methyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name7-chloro-2-[(1-ethylsulfanylpropan-2-ylamino)methyl]-3H-quinazolin-4-one
PubChem CID136954266
Molecular FormulaC14H18ClN3OS
Molecular Weight311.84 g/mol
Exact Mass311.09
IUPAC Name7-chloro-2-[(1-ethylsulfanylpropan-2-ylamino)methyl]-3H-quinazolin-4-one
SMILESCCSCC(C)NCc1nc2cc(Cl)ccc2c(=O)[nH]1
InChIInChI=1S/C14H18ClN3OS/c1-3-20-8-9(2)16-7-13-17-12-6-10(15)4-5-11(12)14(19)18-13/h4-6,9,16H,3,7-8H2,1-2H3,(H,17,18,19)
InChIKeyNUERZLMICDNVPH-UHFFFAOYSA-N
XLogP2.81
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.84
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

7-chloro-2-[(4,4,4-trifluorobutan-2-ylamino)methyl]-3H-quinazolin-4-one
CID 136786648
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-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3H-quinazolin-4-one
CID 135809554
7-chloro-2-[[[(S)-(4-methylphenyl)-phenylmethyl]amino]methyl]-3H-quinazolin-4-one
CID 135809534
7-chloro-2-[(2-methoxypropylamino)methyl]-3H-quinazolin-4-one
CID 136820283
2-(2-aminopropyl)-7-chloro-3H-quinazolin-4-one
CID 136917917
2-[[[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]amino]methyl]-7-chloro-3H-quinazolin-4-one
CID 135912359
2-[(but-3-enylamino)methyl]-7-chloro-3H-quinazolin-4-one
CID 137000471
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-[(4-ethylpyridin-1-ium-1-yl)methyl]-3H-quinazolin-4-one
CID 135677170

Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-[(1-ethylsulfanylpropan-2-ylamino)methyl]-3H-quinazolin-4-one?
The IUPAC name of 7-chloro-2-[(1-ethylsulfanylpropan-2-ylamino)methyl]-3H-quinazolin-4-one (CID 136954266) is 7-chloro-2-[(1-ethylsulfanylpropan-2-ylamino)methyl]-3H-quinazolin-4-one.
What is the SMILES notation for 7-chloro-2-[(1-ethylsulfanylpropan-2-ylamino)methyl]-3H-quinazolin-4-one?
The canonical SMILES for 7-chloro-2-[(1-ethylsulfanylpropan-2-ylamino)methyl]-3H-quinazolin-4-one is CCSCC(C)NCc1nc2cc(Cl)ccc2c(=O)[nH]1.
What is the InChIKey of 7-chloro-2-[(1-ethylsulfanylpropan-2-ylamino)methyl]-3H-quinazolin-4-one?
The InChIKey is NUERZLMICDNVPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3OS/c1-3-20-8-9(2)16-7-13-17-12-6-10(15)4-5-11(12)14(19)18-13/h4-6,9,16H,3,7-8H2,1-2H3,(H,17,18,19).
What are the key properties of 7-chloro-2-[(1-ethylsulfanylpropan-2-ylamino)methyl]-3H-quinazolin-4-one?
7-chloro-2-[(1-ethylsulfanylpropan-2-ylamino)methyl]-3H-quinazolin-4-one has a molecular weight of 311.84 g/mol, XLogP of 2.81, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-[(1-ethylsulfanylpropan-2-ylamino)methyl]-3H-quinazolin-4-one is sourced from PubChem (CID 136954266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).