2-[1-(4-amino-6-anilino-1,3,5-triazin-2-yl)ethylsulfanyl]-7-chloro-3-(2-methoxyethyl)quinazolin-4-one

C22H22ClN7O2S — CID 55458287

IUPAC2-[1-(4-amino-6-anilino-1,3,5-triazin-2-yl)ethylsulfanyl]-7-chloro-3-(2-methoxyethyl)quinazolin-4-one
SMILESCOCCn1c(SC(C)c2nc(N)nc(Nc3ccccc3)n2)nc2cc(Cl)ccc2c1=O
InChIInChI=1S/C22H22ClN7O2S/c1-13(18-27-20(24)29-21(28-18)25-15-6-4-3-5-7-15)33-22-26-17-12-14(23)8-9-16(17)19(31)30(22)10-11-32-2/h3-9,12-13H,10-11H2,1-2H3,(H3,24,25,27,28,29)
InChIKeyHEYYUMIFDWJHSJ-UHFFFAOYSA-N
MW483.99 g/mol
LogP4.06
Rot. Bonds8

About 2-[1-(4-amino-6-anilino-1,3,5-triazin-2-yl)ethylsulfanyl]-7-chloro-3-(2-methoxyethyl)quinazolin-4-one

2-[1-(4-amino-6-anilino-1,3,5-triazin-2-yl)ethylsulfanyl]-7-chloro-3-(2-methoxyethyl)quinazolin-4-one (PubChem CID 55458287) has the molecular formula C22H22ClN7O2S and a molecular weight of 483.99 g/mol. Its IUPAC name is 2-[1-(4-amino-6-anilino-1,3,5-triazin-2-yl)ethylsulfanyl]-7-chloro-3-(2-methoxyethyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[1-(4-amino-6-anilino-1,3,5-triazin-2-yl)ethylsulfanyl]-7-chloro-3-(2-methoxyethyl)quinazolin-4-one
PubChem CID55458287
Molecular FormulaC22H22ClN7O2S
Molecular Weight483.99 g/mol
Exact Mass483.12
IUPAC Name2-[1-(4-amino-6-anilino-1,3,5-triazin-2-yl)ethylsulfanyl]-7-chloro-3-(2-methoxyethyl)quinazolin-4-one
SMILESCOCCn1c(SC(C)c2nc(N)nc(Nc3ccccc3)n2)nc2cc(Cl)ccc2c1=O
InChIInChI=1S/C22H22ClN7O2S/c1-13(18-27-20(24)29-21(28-18)25-15-6-4-3-5-7-15)33-22-26-17-12-14(23)8-9-16(17)19(31)30(22)10-11-32-2/h3-9,12-13H,10-11H2,1-2H3,(H3,24,25,27,28,29)
InChIKeyHEYYUMIFDWJHSJ-UHFFFAOYSA-N
XLogP4.06
TPSA120.84 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.99
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-[1-(4-amino-6-anilino-1,3,5-triazin-2-yl)ethylsulfanyl]-7-chloro-3-(2-methoxyethyl)quinazolin-4-one with MolForge

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Launch Full Analysis

Related Compounds

2-[1-(4-amino-6-anilino-1,3,5-triazin-2-yl)ethylsulfanyl]-3-methylquinazolin-4-one
CID 42891703
2-[7-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-propylpropanamide
CID 46622053
2-[7-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(1S)-1-phenylethyl]acetamide
CID 2611286
7-chloro-3-(2-methoxyethyl)-2-[1-(3-propyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]quinazolin-4-one
CID 46567594
7-chloro-3-(3-methoxypropyl)-2-[1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethylsulfanyl]quinazolin-4-one
CID 55386217
2-[7-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]propanamide
CID 16504994
N-benzyl-2-[7-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2611271
2-[1-(4-amino-6-anilino-1,3,5-triazin-2-yl)ethylsulfanyl]-3-methylthieno[2,3-d]pyrimidin-4-one
CID 55459196
2-[7-chloro-3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-prop-2-enylpropanamide
CID 51235316
7-chloro-2-[(1S)-1-(2-chlorophenyl)ethyl]sulfanyl-3-propylquinazolin-4-one
CID 7359679
(2R)-2-[7-chloro-3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylpropanenitrile
CID 7798464
2-[7-chloro-3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-phenylpropanamide
CID 43024010

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-amino-6-anilino-1,3,5-triazin-2-yl)ethylsulfanyl]-7-chloro-3-(2-methoxyethyl)quinazolin-4-one?
The IUPAC name of 2-[1-(4-amino-6-anilino-1,3,5-triazin-2-yl)ethylsulfanyl]-7-chloro-3-(2-methoxyethyl)quinazolin-4-one (CID 55458287) is 2-[1-(4-amino-6-anilino-1,3,5-triazin-2-yl)ethylsulfanyl]-7-chloro-3-(2-methoxyethyl)quinazolin-4-one.
What is the SMILES notation for 2-[1-(4-amino-6-anilino-1,3,5-triazin-2-yl)ethylsulfanyl]-7-chloro-3-(2-methoxyethyl)quinazolin-4-one?
The canonical SMILES for 2-[1-(4-amino-6-anilino-1,3,5-triazin-2-yl)ethylsulfanyl]-7-chloro-3-(2-methoxyethyl)quinazolin-4-one is COCCn1c(SC(C)c2nc(N)nc(Nc3ccccc3)n2)nc2cc(Cl)ccc2c1=O.
What is the InChIKey of 2-[1-(4-amino-6-anilino-1,3,5-triazin-2-yl)ethylsulfanyl]-7-chloro-3-(2-methoxyethyl)quinazolin-4-one?
The InChIKey is HEYYUMIFDWJHSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN7O2S/c1-13(18-27-20(24)29-21(28-18)25-15-6-4-3-5-7-15)33-22-26-17-12-14(23)8-9-16(17)19(31)30(22)10-11-32-2/h3-9,12-13H,10-11H2,1-2H3,(H3,24,25,27,28,29).
What are the key properties of 2-[1-(4-amino-6-anilino-1,3,5-triazin-2-yl)ethylsulfanyl]-7-chloro-3-(2-methoxyethyl)quinazolin-4-one?
2-[1-(4-amino-6-anilino-1,3,5-triazin-2-yl)ethylsulfanyl]-7-chloro-3-(2-methoxyethyl)quinazolin-4-one has a molecular weight of 483.99 g/mol, XLogP of 4.06, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-amino-6-anilino-1,3,5-triazin-2-yl)ethylsulfanyl]-7-chloro-3-(2-methoxyethyl)quinazolin-4-one is sourced from PubChem (CID 55458287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).