4-[[6-(4-aminophenyl)pyrimidin-4-yl]amino]benzenesulfinate

C16H13N4O2S- — CID 123244729

IUPAC4-[[6-(4-aminophenyl)pyrimidin-4-yl]amino]benzenesulfinate
SMILESNc1ccc(-c2cc(Nc3ccc(S(=O)[O-])cc3)ncn2)cc1
InChIInChI=1S/C16H14N4O2S/c17-12-3-1-11(2-4-12)15-9-16(19-10-18-15)20-13-5-7-14(8-6-13)23(21)22/h1-10H,17H2,(H,21,22)(H,18,19,20)/p-1
InChIKeyFFEQFRMRUAWNGT-UHFFFAOYSA-M
MW325.37 g/mol
LogP2.71
Rot. Bonds4

About 4-[[6-(4-aminophenyl)pyrimidin-4-yl]amino]benzenesulfinate

4-[[6-(4-aminophenyl)pyrimidin-4-yl]amino]benzenesulfinate (PubChem CID 123244729) has the molecular formula C16H13N4O2S- and a molecular weight of 325.37 g/mol. Its IUPAC name is 4-[[6-(4-aminophenyl)pyrimidin-4-yl]amino]benzenesulfinate.

Molecular Properties

Compound Name4-[[6-(4-aminophenyl)pyrimidin-4-yl]amino]benzenesulfinate
PubChem CID123244729
Molecular FormulaC16H13N4O2S-
Molecular Weight325.37 g/mol
Exact Mass325.08
IUPAC Name4-[[6-(4-aminophenyl)pyrimidin-4-yl]amino]benzenesulfinate
SMILESNc1ccc(-c2cc(Nc3ccc(S(=O)[O-])cc3)ncn2)cc1
InChIInChI=1S/C16H14N4O2S/c17-12-3-1-11(2-4-12)15-9-16(19-10-18-15)20-13-5-7-14(8-6-13)23(21)22/h1-10H,17H2,(H,21,22)(H,18,19,20)/p-1
InChIKeyFFEQFRMRUAWNGT-UHFFFAOYSA-M
XLogP2.71
TPSA103.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[4-(4-aminophenoxy)anilino]phenoxy]benzenesulfinate
CID 54544161
N-(4-bromophenyl)-6-phenylpyrimidin-4-amine
CID 16876814
4-[(6-phenylpyrimidin-4-yl)amino]benzoic acid
CID 1408950
N-[4-[[6-(3-aminophenyl)pyrimidin-4-yl]amino]phenyl]-4-methylbenzenesulfonamide
CID 11407795
1-N-(6-methylpyrimidin-4-yl)-4-N-(6-phenylpyrimidin-4-yl)benzene-1,4-diamine
CID 108773977
4-[(6-phenylpyrimidin-4-yl)amino]benzoic acid;hydrochloride
CID 16876551
N-(4-phenoxyphenyl)-6-phenylpyrimidin-4-amine
CID 117089637
N-[4-(6-anilinopyrimidin-4-yl)phenyl]prop-2-enamide
CID 174978109
4-[6-(4-methylanilino)pyrimidin-4-yl]-1H-pyridin-2-one
CID 58560826
6-N-(4-aminophenyl)-4-N-ethyl-4-N-methylpyrimidine-4,6-diamine
CID 115264271
4-N-(6-propylpyrimidin-4-yl)benzene-1,4-diamine
CID 61240712
4-(6-anilinopyrimidin-4-yl)-N,N-dimethylbenzamide
CID 3235401

Frequently Asked Questions

What is the IUPAC name of 4-[[6-(4-aminophenyl)pyrimidin-4-yl]amino]benzenesulfinate?
The IUPAC name of 4-[[6-(4-aminophenyl)pyrimidin-4-yl]amino]benzenesulfinate (CID 123244729) is 4-[[6-(4-aminophenyl)pyrimidin-4-yl]amino]benzenesulfinate.
What is the SMILES notation for 4-[[6-(4-aminophenyl)pyrimidin-4-yl]amino]benzenesulfinate?
The canonical SMILES for 4-[[6-(4-aminophenyl)pyrimidin-4-yl]amino]benzenesulfinate is Nc1ccc(-c2cc(Nc3ccc(S(=O)[O-])cc3)ncn2)cc1.
What is the InChIKey of 4-[[6-(4-aminophenyl)pyrimidin-4-yl]amino]benzenesulfinate?
The InChIKey is FFEQFRMRUAWNGT-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H14N4O2S/c17-12-3-1-11(2-4-12)15-9-16(19-10-18-15)20-13-5-7-14(8-6-13)23(21)22/h1-10H,17H2,(H,21,22)(H,18,19,20)/p-1.
What are the key properties of 4-[[6-(4-aminophenyl)pyrimidin-4-yl]amino]benzenesulfinate?
4-[[6-(4-aminophenyl)pyrimidin-4-yl]amino]benzenesulfinate has a molecular weight of 325.37 g/mol, XLogP of 2.71, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(4-aminophenyl)pyrimidin-4-yl]amino]benzenesulfinate is sourced from PubChem (CID 123244729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).