N-[3-[[4-chloro-6-(2-methylphenoxy)pyrimidin-2-yl]amino]sulfanylphenyl]hydroxylamine

C17H15ClN4O2S — CID 163247535

IUPACN-[3-[[4-chloro-6-(2-methylphenoxy)pyrimidin-2-yl]amino]sulfanylphenyl]hydroxylamine
SMILESCc1ccccc1Oc1cc(Cl)nc(NSc2cccc(NO)c2)n1
InChIInChI=1S/C17H15ClN4O2S/c1-11-5-2-3-8-14(11)24-16-10-15(18)19-17(20-16)22-25-13-7-4-6-12(9-13)21-23/h2-10,21,23H,1H3,(H,19,20,22)
InChIKeyVCRJWSKXQLLRDA-UHFFFAOYSA-N
MW374.85 g/mol
LogP5.15
Rot. Bonds6

About N-[3-[[4-chloro-6-(2-methylphenoxy)pyrimidin-2-yl]amino]sulfanylphenyl]hydroxylamine

N-[3-[[4-chloro-6-(2-methylphenoxy)pyrimidin-2-yl]amino]sulfanylphenyl]hydroxylamine (PubChem CID 163247535) has the molecular formula C17H15ClN4O2S and a molecular weight of 374.85 g/mol. Its IUPAC name is N-[3-[[4-chloro-6-(2-methylphenoxy)pyrimidin-2-yl]amino]sulfanylphenyl]hydroxylamine.

Molecular Properties

Compound NameN-[3-[[4-chloro-6-(2-methylphenoxy)pyrimidin-2-yl]amino]sulfanylphenyl]hydroxylamine
PubChem CID163247535
Molecular FormulaC17H15ClN4O2S
Molecular Weight374.85 g/mol
Exact Mass374.06
IUPAC NameN-[3-[[4-chloro-6-(2-methylphenoxy)pyrimidin-2-yl]amino]sulfanylphenyl]hydroxylamine
SMILESCc1ccccc1Oc1cc(Cl)nc(NSc2cccc(NO)c2)n1
InChIInChI=1S/C17H15ClN4O2S/c1-11-5-2-3-8-14(11)24-16-10-15(18)19-17(20-16)22-25-13-7-4-6-12(9-13)21-23/h2-10,21,23H,1H3,(H,19,20,22)
InChIKeyVCRJWSKXQLLRDA-UHFFFAOYSA-N
XLogP5.15
TPSA79.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.85
LogP ≤ 55.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methoxy-[3-[[4-(2-methylphenoxy)-6-(2-methylphenyl)pyrimidin-2-yl]amino]sulfanylphenyl]azanium
CID 163246970
[3-[(4-chloro-6-phenoxypyrimidin-2-yl)amino]sulfanylphenyl]-methoxyazanium
CID 163247468
4-(2-chloro-6-methylphenoxy)-N-[3-(methoxyamino)phenyl]sulfanyl-6-(2-methylphenyl)pyrimidin-2-amine
CID 167004889
4-chloro-2-methyl-6-naphthalen-1-yloxypyrimidine
CID 62482714
4-tert-butyl-6-chloro-N-phenylsulfanylpyrimidin-2-amine
CID 167004709
4-chloro-2-ethyl-6-naphthalen-1-yloxypyrimidine
CID 80944144
N-(3-aminophenyl)sulfanyl-4-(2-methylphenoxy)-5-propan-2-yl-6-(2-propan-2-ylphenyl)pyrimidin-2-amine
CID 163247024
5-chloro-3-(2-methylphenoxy)pyridazine
CID 23013925
N-[2-(6-chloro-2-methylpyrimidin-4-yl)oxyphenyl]acetamide
CID 62483341
2-chloro-4-(2-methylphenoxy)pyrimidine
CID 12679948
4-chloro-N-(4-isocyanophenyl)-6-quinolin-8-yloxypyrimidin-2-amine
CID 87693120
4-chloro-6-(4-chloro-2-methylphenoxy)-2-ethylpyrimidine
CID 80944599

Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-chloro-6-(2-methylphenoxy)pyrimidin-2-yl]amino]sulfanylphenyl]hydroxylamine?
The IUPAC name of N-[3-[[4-chloro-6-(2-methylphenoxy)pyrimidin-2-yl]amino]sulfanylphenyl]hydroxylamine (CID 163247535) is N-[3-[[4-chloro-6-(2-methylphenoxy)pyrimidin-2-yl]amino]sulfanylphenyl]hydroxylamine.
What is the SMILES notation for N-[3-[[4-chloro-6-(2-methylphenoxy)pyrimidin-2-yl]amino]sulfanylphenyl]hydroxylamine?
The canonical SMILES for N-[3-[[4-chloro-6-(2-methylphenoxy)pyrimidin-2-yl]amino]sulfanylphenyl]hydroxylamine is Cc1ccccc1Oc1cc(Cl)nc(NSc2cccc(NO)c2)n1.
What is the InChIKey of N-[3-[[4-chloro-6-(2-methylphenoxy)pyrimidin-2-yl]amino]sulfanylphenyl]hydroxylamine?
The InChIKey is VCRJWSKXQLLRDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN4O2S/c1-11-5-2-3-8-14(11)24-16-10-15(18)19-17(20-16)22-25-13-7-4-6-12(9-13)21-23/h2-10,21,23H,1H3,(H,19,20,22).
What are the key properties of N-[3-[[4-chloro-6-(2-methylphenoxy)pyrimidin-2-yl]amino]sulfanylphenyl]hydroxylamine?
N-[3-[[4-chloro-6-(2-methylphenoxy)pyrimidin-2-yl]amino]sulfanylphenyl]hydroxylamine has a molecular weight of 374.85 g/mol, XLogP of 5.15, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-chloro-6-(2-methylphenoxy)pyrimidin-2-yl]amino]sulfanylphenyl]hydroxylamine is sourced from PubChem (CID 163247535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).