4-chloro-2-[2-(N'-hydroxycarbamimidoyl)-4-pyridinyl]-5-(2-methoxyphenoxy)-6-[(5-methyl-2-pyridinyl)-sulfinatoamino]pyrimidine

C23H19ClN7O5S- — CID 136601531

IUPAC4-chloro-2-[2-(N'-hydroxycarbamimidoyl)-4-pyridinyl]-5-(2-methoxyphenoxy)-6-[(5-methyl-2-pyridinyl)-sulfinatoamino]pyrimidine
SMILESCOc1ccccc1Oc1c(Cl)nc(-c2ccnc(C(N)=NO)c2)nc1N(c1ccc(C)cn1)S(=O)[O-]
InChIInChI=1S/C23H20ClN7O5S/c1-13-7-8-18(27-12-13)31(37(33)34)23-19(36-17-6-4-3-5-16(17)35-2)20(24)28-22(29-23)14-9-10-26-15(11-14)21(25)30-32/h3-12,32H,1-2H3,(H2,25,30)(H,33,34)/p-1
InChIKeyRWHWXOIHTSLNDS-UHFFFAOYSA-M
MW540.97 g/mol
LogP3.72
Rot. Bonds8

About 4-chloro-2-[2-(N'-hydroxycarbamimidoyl)-4-pyridinyl]-5-(2-methoxyphenoxy)-6-[(5-methyl-2-pyridinyl)-sulfinatoamino]pyrimidine

4-chloro-2-[2-(N'-hydroxycarbamimidoyl)-4-pyridinyl]-5-(2-methoxyphenoxy)-6-[(5-methyl-2-pyridinyl)-sulfinatoamino]pyrimidine (PubChem CID 136601531) has the molecular formula C23H19ClN7O5S- and a molecular weight of 540.97 g/mol. Its IUPAC name is 4-chloro-2-[2-(N'-hydroxycarbamimidoyl)-4-pyridinyl]-5-(2-methoxyphenoxy)-6-[(5-methyl-2-pyridinyl)-sulfinatoamino]pyrimidine.

Molecular Properties

Compound Name4-chloro-2-[2-(N'-hydroxycarbamimidoyl)-4-pyridinyl]-5-(2-methoxyphenoxy)-6-[(5-methyl-2-pyridinyl)-sulfinatoamino]pyrimidine
PubChem CID136601531
Molecular FormulaC23H19ClN7O5S-
Molecular Weight540.97 g/mol
Exact Mass540.09
IUPAC Name4-chloro-2-[2-(N'-hydroxycarbamimidoyl)-4-pyridinyl]-5-(2-methoxyphenoxy)-6-[(5-methyl-2-pyridinyl)-sulfinatoamino]pyrimidine
SMILESCOc1ccccc1Oc1c(Cl)nc(-c2ccnc(C(N)=NO)c2)nc1N(c1ccc(C)cn1)S(=O)[O-]
InChIInChI=1S/C23H20ClN7O5S/c1-13-7-8-18(27-12-13)31(37(33)34)23-19(36-17-6-4-3-5-16(17)35-2)20(24)28-22(29-23)14-9-10-26-15(11-14)21(25)30-32/h3-12,32H,1-2H3,(H2,25,30)(H,33,34)/p-1
InChIKeyRWHWXOIHTSLNDS-UHFFFAOYSA-M
XLogP3.72
TPSA172.00 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.97
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

Avosentan
CID 9912992
N-[5-(2-methoxyphenoxy)-6-prop-2-ynoxy-2-[2-(5-sulfanylidene-2H-1,2,4-oxadiazol-3-yl)-4-pyridinyl]pyrimidin-4-yl]-5-methylpyridine-2-sulfonamide
CID 10304227
4-[[Benzyl(methyl)sulfamoyl]amino]-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(2-methoxyphenoxy)-2-pyrimidin-2-ylpyrimidine
CID 71455064
N-(benzylsulfamoyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(2-methoxyphenoxy)-2-pyridin-4-ylpyrimidin-4-amine
CID 71455065
N-(benzylsulfamoyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(2-methoxyphenoxy)-2-pyrazin-2-ylpyrimidin-4-amine
CID 71462247
5-Methyl-pyridine-2-sulfonic acid [2-(2-cyano-pyridin-4-yl)-6-methoxy-5-(2-methoxy-phenoxy)-pyrimidin-4-yl]-amide
CID 9935894
4,6-Dichloro-2-[4-(2-fluoropropan-2-yl)pyrimidin-2-yl]-5-(2-methoxyphenoxy)pyrimidine
CID 177853439
N-(6-Chloro-2-(2-cyanopyridin-4-yl)-5-(2-methoxyphenoxy)pyrimidin-4-yl)-5-methylpyridine-2-sulfonamide
CID 11156453
5-methyl-pyridine-2-sulfonic acid [6-chloro-5-(2-methoxy-phenoxy)-2-[2-(1H-tetrazole-5-yl)-pyridine-4-yl]-pyrimidine-4-yl]-amide
CID 11444247
4-(4,6-Dichloro-5-(2-methoxyphenoxy)pyrimidin-2-yl)picolinonitrile
CID 11462934
N-[6-chloro-5-(2-methoxyphenoxy)-2-(1-oxidopyridin-1-ium-4-yl)pyrimidin-4-yl]-5-methylpyridine-2-sulfonamide
CID 17916744
4,6-Dichloro-5-(2-methoxyphenoxy)-2-(1-oxido-4-pyridinyl)pyrimidine
CID 18630953

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[2-(N'-hydroxycarbamimidoyl)-4-pyridinyl]-5-(2-methoxyphenoxy)-6-[(5-methyl-2-pyridinyl)-sulfinatoamino]pyrimidine?
The IUPAC name of 4-chloro-2-[2-(N'-hydroxycarbamimidoyl)-4-pyridinyl]-5-(2-methoxyphenoxy)-6-[(5-methyl-2-pyridinyl)-sulfinatoamino]pyrimidine (CID 136601531) is 4-chloro-2-[2-(N'-hydroxycarbamimidoyl)-4-pyridinyl]-5-(2-methoxyphenoxy)-6-[(5-methyl-2-pyridinyl)-sulfinatoamino]pyrimidine.
What is the SMILES notation for 4-chloro-2-[2-(N'-hydroxycarbamimidoyl)-4-pyridinyl]-5-(2-methoxyphenoxy)-6-[(5-methyl-2-pyridinyl)-sulfinatoamino]pyrimidine?
The canonical SMILES for 4-chloro-2-[2-(N'-hydroxycarbamimidoyl)-4-pyridinyl]-5-(2-methoxyphenoxy)-6-[(5-methyl-2-pyridinyl)-sulfinatoamino]pyrimidine is COc1ccccc1Oc1c(Cl)nc(-c2ccnc(C(N)=NO)c2)nc1N(c1ccc(C)cn1)S(=O)[O-].
What is the InChIKey of 4-chloro-2-[2-(N'-hydroxycarbamimidoyl)-4-pyridinyl]-5-(2-methoxyphenoxy)-6-[(5-methyl-2-pyridinyl)-sulfinatoamino]pyrimidine?
The InChIKey is RWHWXOIHTSLNDS-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H20ClN7O5S/c1-13-7-8-18(27-12-13)31(37(33)34)23-19(36-17-6-4-3-5-16(17)35-2)20(24)28-22(29-23)14-9-10-26-15(11-14)21(25)30-32/h3-12,32H,1-2H3,(H2,25,30)(H,33,34)/p-1.
What are the key properties of 4-chloro-2-[2-(N'-hydroxycarbamimidoyl)-4-pyridinyl]-5-(2-methoxyphenoxy)-6-[(5-methyl-2-pyridinyl)-sulfinatoamino]pyrimidine?
4-chloro-2-[2-(N'-hydroxycarbamimidoyl)-4-pyridinyl]-5-(2-methoxyphenoxy)-6-[(5-methyl-2-pyridinyl)-sulfinatoamino]pyrimidine has a molecular weight of 540.97 g/mol, XLogP of 3.72, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[2-(N'-hydroxycarbamimidoyl)-4-pyridinyl]-5-(2-methoxyphenoxy)-6-[(5-methyl-2-pyridinyl)-sulfinatoamino]pyrimidine is sourced from PubChem (CID 136601531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).