3-(4,6-dimethoxy-2-morpholin-4-ylpyrimidin-5-yl)sulfanylaniline

C16H20N4O3S — CID 122526454

IUPAC3-(4,6-dimethoxy-2-morpholin-4-ylpyrimidin-5-yl)sulfanylaniline
SMILESCOc1nc(N2CCOCC2)nc(OC)c1Sc1cccc(N)c1
InChIInChI=1S/C16H20N4O3S/c1-21-14-13(24-12-5-3-4-11(17)10-12)15(22-2)19-16(18-14)20-6-8-23-9-7-20/h3-5,10H,6-9,17H2,1-2H3
InChIKeyKFZXJSWSZRUIIU-UHFFFAOYSA-N
MW348.43 g/mol
LogP2.06
Rot. Bonds5

About 3-(4,6-dimethoxy-2-morpholin-4-ylpyrimidin-5-yl)sulfanylaniline

3-(4,6-dimethoxy-2-morpholin-4-ylpyrimidin-5-yl)sulfanylaniline (PubChem CID 122526454) has the molecular formula C16H20N4O3S and a molecular weight of 348.43 g/mol. Its IUPAC name is 3-(4,6-dimethoxy-2-morpholin-4-ylpyrimidin-5-yl)sulfanylaniline.

Molecular Properties

Compound Name3-(4,6-dimethoxy-2-morpholin-4-ylpyrimidin-5-yl)sulfanylaniline
PubChem CID122526454
Molecular FormulaC16H20N4O3S
Molecular Weight348.43 g/mol
Exact Mass348.13
IUPAC Name3-(4,6-dimethoxy-2-morpholin-4-ylpyrimidin-5-yl)sulfanylaniline
SMILESCOc1nc(N2CCOCC2)nc(OC)c1Sc1cccc(N)c1
InChIInChI=1S/C16H20N4O3S/c1-21-14-13(24-12-5-3-4-11(17)10-12)15(22-2)19-16(18-14)20-6-8-23-9-7-20/h3-5,10H,6-9,17H2,1-2H3
InChIKeyKFZXJSWSZRUIIU-UHFFFAOYSA-N
XLogP2.06
TPSA82.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[6-acetamido-2-(4,6-dimethoxy-2-morpholin-4-ylpyrimidin-5-yl)sulfanylpyrimidin-4-yl]acetamide
CID 122526682
4-(3-fluorophenyl)sulfanyl-6-morpholin-4-yl-1,3,5-triazin-2-amine
CID 80887155
N-[6-amino-2-(4,6-dimethoxy-2-morpholin-4-ylpyrimidin-5-yl)sulfanylpyrimidin-4-yl]octanamide
CID 122526711
(E)-N-[3-[4,6-dimethoxy-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylphenyl]but-2-enamide
CID 122526444
4-(4,6,7-trimethoxyquinazolin-2-yl)morpholine
CID 22082862
2-(3-methoxyphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-amine
CID 114797795
4-[4,6-bis[4-(4-methoxyphenyl)piperazin-1-yl]-1,3,5-triazin-2-yl]morpholine
CID 10076145
3-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-methylaniline
CID 90408360
2-N,4-N-bis(3-methoxyphenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine;dihydrochloride
CID 45136690
methyl 4-(3-aminophenyl)-8-chloro-2-morpholin-4-ylpyrido[3,2-d]pyrimidine-6-carboxylate
CID 89044316
4-[4-(2-methoxyphenyl)-6-phenylpyrimidin-2-yl]morpholine
CID 909883
4-[5-(2,6-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]morpholine
CID 162638224

Frequently Asked Questions

What is the IUPAC name of 3-(4,6-dimethoxy-2-morpholin-4-ylpyrimidin-5-yl)sulfanylaniline?
The IUPAC name of 3-(4,6-dimethoxy-2-morpholin-4-ylpyrimidin-5-yl)sulfanylaniline (CID 122526454) is 3-(4,6-dimethoxy-2-morpholin-4-ylpyrimidin-5-yl)sulfanylaniline.
What is the SMILES notation for 3-(4,6-dimethoxy-2-morpholin-4-ylpyrimidin-5-yl)sulfanylaniline?
The canonical SMILES for 3-(4,6-dimethoxy-2-morpholin-4-ylpyrimidin-5-yl)sulfanylaniline is COc1nc(N2CCOCC2)nc(OC)c1Sc1cccc(N)c1.
What is the InChIKey of 3-(4,6-dimethoxy-2-morpholin-4-ylpyrimidin-5-yl)sulfanylaniline?
The InChIKey is KFZXJSWSZRUIIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O3S/c1-21-14-13(24-12-5-3-4-11(17)10-12)15(22-2)19-16(18-14)20-6-8-23-9-7-20/h3-5,10H,6-9,17H2,1-2H3.
What are the key properties of 3-(4,6-dimethoxy-2-morpholin-4-ylpyrimidin-5-yl)sulfanylaniline?
3-(4,6-dimethoxy-2-morpholin-4-ylpyrimidin-5-yl)sulfanylaniline has a molecular weight of 348.43 g/mol, XLogP of 2.06, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,6-dimethoxy-2-morpholin-4-ylpyrimidin-5-yl)sulfanylaniline is sourced from PubChem (CID 122526454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).