3-[2-(4-aminosulfanyl-2-methylphenyl)ethyl]-7-morpholin-4-yl-2-propan-2-ylquinazolin-4-one;methoxymethane

C26H36N4O3S — CID 177159759

IUPAC3-[2-(4-aminosulfanyl-2-methylphenyl)ethyl]-7-morpholin-4-yl-2-propan-2-ylquinazolin-4-one;methoxymethane
SMILESCOC.Cc1cc(SN)ccc1CCn1c(C(C)C)nc2cc(N3CCOCC3)ccc2c1=O
InChIInChI=1S/C24H30N4O2S.C2H6O/c1-16(2)23-26-22-15-19(27-10-12-30-13-11-27)5-7-21(22)24(29)28(23)9-8-18-4-6-20(31-25)14-17(18)3;1-3-2/h4-7,14-16H,8-13,25H2,1-3H3;1-2H3
InChIKeyWYNGQPSBHJYGDE-UHFFFAOYSA-N
MW484.67 g/mol
LogP4.14
Rot. Bonds6

About 3-[2-(4-aminosulfanyl-2-methylphenyl)ethyl]-7-morpholin-4-yl-2-propan-2-ylquinazolin-4-one;methoxymethane

3-[2-(4-aminosulfanyl-2-methylphenyl)ethyl]-7-morpholin-4-yl-2-propan-2-ylquinazolin-4-one;methoxymethane (PubChem CID 177159759) has the molecular formula C26H36N4O3S and a molecular weight of 484.67 g/mol. Its IUPAC name is 3-[2-(4-aminosulfanyl-2-methylphenyl)ethyl]-7-morpholin-4-yl-2-propan-2-ylquinazolin-4-one;methoxymethane.

Molecular Properties

Compound Name3-[2-(4-aminosulfanyl-2-methylphenyl)ethyl]-7-morpholin-4-yl-2-propan-2-ylquinazolin-4-one;methoxymethane
PubChem CID177159759
Molecular FormulaC26H36N4O3S
Molecular Weight484.67 g/mol
Exact Mass484.25
IUPAC Name3-[2-(4-aminosulfanyl-2-methylphenyl)ethyl]-7-morpholin-4-yl-2-propan-2-ylquinazolin-4-one;methoxymethane
SMILESCOC.Cc1cc(SN)ccc1CCn1c(C(C)C)nc2cc(N3CCOCC3)ccc2c1=O
InChIInChI=1S/C24H30N4O2S.C2H6O/c1-16(2)23-26-22-15-19(27-10-12-30-13-11-27)5-7-21(22)24(29)28(23)9-8-18-4-6-20(31-25)14-17(18)3;1-3-2/h4-7,14-16H,8-13,25H2,1-3H3;1-2H3
InChIKeyWYNGQPSBHJYGDE-UHFFFAOYSA-N
XLogP4.14
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.67
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(2,4-dimethylphenyl)ethyl]-7-[(2R)-2-(methoxymethyl)morpholin-4-yl]quinazolin-4-one
CID 177159681
3-[2-[6-(2-hydroxypropan-2-yl)-2-methyl-3-pyridinyl]ethyl]-7-[(2R)-2-(methoxymethyl)morpholin-4-yl]-2-methylquinazolin-4-one
CID 177159699
4-(4-ethyl-3-methylphenyl)morpholine
CID 71052308
7-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]-3-propan-2-ylquinazolin-4-one
CID 126897342
4-[2-[7-[(2R)-2-(methoxymethyl)morpholin-4-yl]-2-methyl-4-oxoquinazolin-3-yl]ethyl]benzenesulfonamide
CID 177159845
7-[4-[2-(1,4-oxazepan-4-yl)ethyl]piperazin-1-yl]-3-propan-2-ylquinazolin-4-one
CID 126897524
1-[2-methyl-4-(1,4-oxazepan-4-yl)phenyl]propan-2-amine
CID 55236036
4-[3-bromo-4-[(2-methyl-4-morpholin-4-ylphenyl)methyl]phenyl]morpholine
CID 163692702
1-methyl-6-[[2-methyl-5-(7-morpholin-4-ylquinazolin-4-yl)-4-phosphanylphenyl]methyl]pyridin-2-one
CID 135268596
4-[3,5-dimethyl-4-[(2-methyl-4-morpholin-4-ylphenyl)methyl]phenyl]morpholine
CID 135200886
methyl 3-benzyl-2-morpholin-4-yl-4-oxoquinazoline-7-carboxylate
CID 50840851
ethyl 6-morpholin-4-yl-2-propan-2-ylfuro[2,3-b]pyridine-3-carboxylate
CID 155513244

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-aminosulfanyl-2-methylphenyl)ethyl]-7-morpholin-4-yl-2-propan-2-ylquinazolin-4-one;methoxymethane?
The IUPAC name of 3-[2-(4-aminosulfanyl-2-methylphenyl)ethyl]-7-morpholin-4-yl-2-propan-2-ylquinazolin-4-one;methoxymethane (CID 177159759) is 3-[2-(4-aminosulfanyl-2-methylphenyl)ethyl]-7-morpholin-4-yl-2-propan-2-ylquinazolin-4-one;methoxymethane.
What is the SMILES notation for 3-[2-(4-aminosulfanyl-2-methylphenyl)ethyl]-7-morpholin-4-yl-2-propan-2-ylquinazolin-4-one;methoxymethane?
The canonical SMILES for 3-[2-(4-aminosulfanyl-2-methylphenyl)ethyl]-7-morpholin-4-yl-2-propan-2-ylquinazolin-4-one;methoxymethane is COC.Cc1cc(SN)ccc1CCn1c(C(C)C)nc2cc(N3CCOCC3)ccc2c1=O.
What is the InChIKey of 3-[2-(4-aminosulfanyl-2-methylphenyl)ethyl]-7-morpholin-4-yl-2-propan-2-ylquinazolin-4-one;methoxymethane?
The InChIKey is WYNGQPSBHJYGDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O2S.C2H6O/c1-16(2)23-26-22-15-19(27-10-12-30-13-11-27)5-7-21(22)24(29)28(23)9-8-18-4-6-20(31-25)14-17(18)3;1-3-2/h4-7,14-16H,8-13,25H2,1-3H3;1-2H3.
What are the key properties of 3-[2-(4-aminosulfanyl-2-methylphenyl)ethyl]-7-morpholin-4-yl-2-propan-2-ylquinazolin-4-one;methoxymethane?
3-[2-(4-aminosulfanyl-2-methylphenyl)ethyl]-7-morpholin-4-yl-2-propan-2-ylquinazolin-4-one;methoxymethane has a molecular weight of 484.67 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-aminosulfanyl-2-methylphenyl)ethyl]-7-morpholin-4-yl-2-propan-2-ylquinazolin-4-one;methoxymethane is sourced from PubChem (CID 177159759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).