5-chloro-2-[(1-methylpyrazol-4-yl)amino]-4-[3-[1-(sulfinatoamino)ethenyl]anilino]pyrimidine

C16H15ClN7O2S- — CID 146401636

IUPAC5-chloro-2-[(1-methylpyrazol-4-yl)amino]-4-[3-[1-(sulfinatoamino)ethenyl]anilino]pyrimidine
SMILESC=C(NS(=O)[O-])c1cccc(Nc2nc(Nc3cnn(C)c3)ncc2Cl)c1
InChIInChI=1S/C16H16ClN7O2S/c1-10(23-27(25)26)11-4-3-5-12(6-11)20-15-14(17)8-18-16(22-15)21-13-7-19-24(2)9-13/h3-9,23H,1H2,2H3,(H,25,26)(H2,18,20,21,22)/p-1
InChIKeyMAUZTTCFVSZQSC-UHFFFAOYSA-M
MW404.86 g/mol
LogP2.71
Rot. Bonds7

About 5-chloro-2-[(1-methylpyrazol-4-yl)amino]-4-[3-[1-(sulfinatoamino)ethenyl]anilino]pyrimidine

5-chloro-2-[(1-methylpyrazol-4-yl)amino]-4-[3-[1-(sulfinatoamino)ethenyl]anilino]pyrimidine (PubChem CID 146401636) has the molecular formula C16H15ClN7O2S- and a molecular weight of 404.86 g/mol. Its IUPAC name is 5-chloro-2-[(1-methylpyrazol-4-yl)amino]-4-[3-[1-(sulfinatoamino)ethenyl]anilino]pyrimidine.

Molecular Properties

Compound Name5-chloro-2-[(1-methylpyrazol-4-yl)amino]-4-[3-[1-(sulfinatoamino)ethenyl]anilino]pyrimidine
PubChem CID146401636
Molecular FormulaC16H15ClN7O2S-
Molecular Weight404.86 g/mol
Exact Mass404.07
IUPAC Name5-chloro-2-[(1-methylpyrazol-4-yl)amino]-4-[3-[1-(sulfinatoamino)ethenyl]anilino]pyrimidine
SMILESC=C(NS(=O)[O-])c1cccc(Nc2nc(Nc3cnn(C)c3)ncc2Cl)c1
InChIInChI=1S/C16H16ClN7O2S/c1-10(23-27(25)26)11-4-3-5-12(6-11)20-15-14(17)8-18-16(22-15)21-13-7-19-24(2)9-13/h3-9,23H,1H2,2H3,(H,25,26)(H2,18,20,21,22)/p-1
InChIKeyMAUZTTCFVSZQSC-UHFFFAOYSA-M
XLogP2.71
TPSA119.82 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.86
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[(1-methylpyrazol-4-yl)amino]-4-[3-[1-(sulfinatoamino)ethenyl]anilino]pyrimidine?
The IUPAC name of 5-chloro-2-[(1-methylpyrazol-4-yl)amino]-4-[3-[1-(sulfinatoamino)ethenyl]anilino]pyrimidine (CID 146401636) is 5-chloro-2-[(1-methylpyrazol-4-yl)amino]-4-[3-[1-(sulfinatoamino)ethenyl]anilino]pyrimidine.
What is the SMILES notation for 5-chloro-2-[(1-methylpyrazol-4-yl)amino]-4-[3-[1-(sulfinatoamino)ethenyl]anilino]pyrimidine?
The canonical SMILES for 5-chloro-2-[(1-methylpyrazol-4-yl)amino]-4-[3-[1-(sulfinatoamino)ethenyl]anilino]pyrimidine is C=C(NS(=O)[O-])c1cccc(Nc2nc(Nc3cnn(C)c3)ncc2Cl)c1.
What is the InChIKey of 5-chloro-2-[(1-methylpyrazol-4-yl)amino]-4-[3-[1-(sulfinatoamino)ethenyl]anilino]pyrimidine?
The InChIKey is MAUZTTCFVSZQSC-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H16ClN7O2S/c1-10(23-27(25)26)11-4-3-5-12(6-11)20-15-14(17)8-18-16(22-15)21-13-7-19-24(2)9-13/h3-9,23H,1H2,2H3,(H,25,26)(H2,18,20,21,22)/p-1.
What are the key properties of 5-chloro-2-[(1-methylpyrazol-4-yl)amino]-4-[3-[1-(sulfinatoamino)ethenyl]anilino]pyrimidine?
5-chloro-2-[(1-methylpyrazol-4-yl)amino]-4-[3-[1-(sulfinatoamino)ethenyl]anilino]pyrimidine has a molecular weight of 404.86 g/mol, XLogP of 2.71, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[(1-methylpyrazol-4-yl)amino]-4-[3-[1-(sulfinatoamino)ethenyl]anilino]pyrimidine is sourced from PubChem (CID 146401636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).