[3-[(4-chloro-6-phenoxypyrimidin-2-yl)amino]sulfanylphenyl]-methoxyazanium

C17H16ClN4O2S+ — CID 163247468

IUPAC[3-[(4-chloro-6-phenoxypyrimidin-2-yl)amino]sulfanylphenyl]-methoxyazanium
SMILESCO[NH2+]c1cccc(SNc2nc(Cl)cc(Oc3ccccc3)n2)c1
InChIInChI=1S/C17H15ClN4O2S/c1-23-21-12-6-5-9-14(10-12)25-22-17-19-15(18)11-16(20-17)24-13-7-3-2-4-8-13/h2-11,21H,1H3,(H,19,20,22)/p+1
InChIKeyQSGUYAYQXGRYKD-UHFFFAOYSA-O
MW375.86 g/mol
LogP3.80
Rot. Bonds7

About [3-[(4-chloro-6-phenoxypyrimidin-2-yl)amino]sulfanylphenyl]-methoxyazanium

[3-[(4-chloro-6-phenoxypyrimidin-2-yl)amino]sulfanylphenyl]-methoxyazanium (PubChem CID 163247468) has the molecular formula C17H16ClN4O2S+ and a molecular weight of 375.86 g/mol. Its IUPAC name is [3-[(4-chloro-6-phenoxypyrimidin-2-yl)amino]sulfanylphenyl]-methoxyazanium.

Molecular Properties

Compound Name[3-[(4-chloro-6-phenoxypyrimidin-2-yl)amino]sulfanylphenyl]-methoxyazanium
PubChem CID163247468
Molecular FormulaC17H16ClN4O2S+
Molecular Weight375.86 g/mol
Exact Mass375.07
IUPAC Name[3-[(4-chloro-6-phenoxypyrimidin-2-yl)amino]sulfanylphenyl]-methoxyazanium
SMILESCO[NH2+]c1cccc(SNc2nc(Cl)cc(Oc3ccccc3)n2)c1
InChIInChI=1S/C17H15ClN4O2S/c1-23-21-12-6-5-9-14(10-12)25-22-17-19-15(18)11-16(20-17)24-13-7-3-2-4-8-13/h2-11,21H,1H3,(H,19,20,22)/p+1
InChIKeyQSGUYAYQXGRYKD-UHFFFAOYSA-O
XLogP3.80
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.86
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[3-[[4-chloro-6-(2-methylphenoxy)pyrimidin-2-yl]amino]sulfanylphenyl]hydroxylamine
CID 163247535
4-tert-butyl-6-chloro-N-phenylsulfanylpyrimidin-2-amine
CID 167004709
1-(4-chloro-6-phenoxypyrimidin-2-yl)-3-[(4-methylphenyl)methyl]thiourea
CID 100783156
N-[(6-fluoro-2-pyridinyl)sulfanyl]-4-phenoxy-6-phenylpyrimidin-2-amine
CID 167005127
N-(1-methylpyrazol-4-yl)sulfanyl-4-phenoxy-6-(2-propan-2-ylphenyl)pyrimidin-2-amine
CID 163247061
4-(2-chloro-6-methylphenoxy)-N-[3-(methoxyamino)phenyl]sulfanyl-6-(2-methylphenyl)pyrimidin-2-amine
CID 167004889
4,6-dichloro-N-phenylsulfanylpyridin-2-amine
CID 163248572
N-(3-aminophenyl)sulfanyl-4-[3-(dimethylamino)phenoxy]-6-(2-propan-2-ylphenyl)pyrimidin-2-amine
CID 163248170
4-[3-[2-[(3-aminophenyl)sulfanylamino]-6-(2,6-dimethylphenyl)pyrimidin-4-yl]oxyphenyl]butanoic acid
CID 163246691
4-benzyl-2-chloro-6-phenoxypyridine
CID 122602444
3-[[4-chloro-6-(2,6-dimethylphenyl)pyrimidin-2-yl]amino]sulfanylbenzaldehyde;methanol
CID 163246463
2-[4-[2-[(1-amino-3-trityliminoprop-1-en-2-yl)sulfanylamino]-6-chloropyrimidin-4-yl]oxyphenyl]propan-2-ol
CID 174000978

Frequently Asked Questions

What is the IUPAC name of [3-[(4-chloro-6-phenoxypyrimidin-2-yl)amino]sulfanylphenyl]-methoxyazanium?
The IUPAC name of [3-[(4-chloro-6-phenoxypyrimidin-2-yl)amino]sulfanylphenyl]-methoxyazanium (CID 163247468) is [3-[(4-chloro-6-phenoxypyrimidin-2-yl)amino]sulfanylphenyl]-methoxyazanium.
What is the SMILES notation for [3-[(4-chloro-6-phenoxypyrimidin-2-yl)amino]sulfanylphenyl]-methoxyazanium?
The canonical SMILES for [3-[(4-chloro-6-phenoxypyrimidin-2-yl)amino]sulfanylphenyl]-methoxyazanium is CO[NH2+]c1cccc(SNc2nc(Cl)cc(Oc3ccccc3)n2)c1.
What is the InChIKey of [3-[(4-chloro-6-phenoxypyrimidin-2-yl)amino]sulfanylphenyl]-methoxyazanium?
The InChIKey is QSGUYAYQXGRYKD-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H15ClN4O2S/c1-23-21-12-6-5-9-14(10-12)25-22-17-19-15(18)11-16(20-17)24-13-7-3-2-4-8-13/h2-11,21H,1H3,(H,19,20,22)/p+1.
What are the key properties of [3-[(4-chloro-6-phenoxypyrimidin-2-yl)amino]sulfanylphenyl]-methoxyazanium?
[3-[(4-chloro-6-phenoxypyrimidin-2-yl)amino]sulfanylphenyl]-methoxyazanium has a molecular weight of 375.86 g/mol, XLogP of 3.80, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(4-chloro-6-phenoxypyrimidin-2-yl)amino]sulfanylphenyl]-methoxyazanium is sourced from PubChem (CID 163247468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).