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

C25H23ClN7O5S- — CID 136654632

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

4-chloro-2-[2-(N'-hydroxycarbamimidoyl)-4-pyridinyl]-5-(2-methoxyphenoxy)-6-[(5-propan-2-yl-2-pyridinyl)-sulfinatoamino]pyrimidine (PubChem CID 136654632) has the molecular formula C25H23ClN7O5S- and a molecular weight of 569.02 g/mol. Its IUPAC name is 4-chloro-2-[2-(N'-hydroxycarbamimidoyl)-4-pyridinyl]-5-(2-methoxyphenoxy)-6-[(5-propan-2-yl-2-pyridinyl)-sulfinatoamino]pyrimidine.

Molecular Properties

• Compound Name: 4-chloro-2-[2-(N'-hydroxycarbamimidoyl)-4-pyridinyl]-5-(2-methoxyphenoxy)-6-[(5-propan-2-yl-2-pyridinyl)-sulfinatoamino]pyrimidine
• PubChem CID: 136654632
• Molecular Formula: C25H23ClN7O5S-
• Molecular Weight: 569.02 g/mol
• Exact Mass: 568.12
• IUPAC Name: 4-chloro-2-[2-(N'-hydroxycarbamimidoyl)-4-pyridinyl]-5-(2-methoxyphenoxy)-6-[(5-propan-2-yl-2-pyridinyl)-sulfinatoamino]pyrimidine
• SMILES: COc1ccccc1Oc1c(Cl)nc(-c2ccnc(C(N)=NO)c2)nc1N(c1ccc(C(C)C)cn1)S(=O)[O-]
• InChI: InChI=1S/C25H24ClN7O5S/c1-14(2)16-8-9-20(29-13-16)33(39(35)36)25-21(38-19-7-5-4-6-18(19)37-3)22(26)30-24(31-25)15-10-11-28-17(12-15)23(27)32-34/h4-14,34H,1-3H3,(H2,27,32)(H,35,36)/p-1
• InChIKey: YLIXAXBBUTXINY-UHFFFAOYSA-M
• XLogP: 4.54
• TPSA: 172.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.02
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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'}

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[2-(N'-hydroxycarbamimidoyl)-4-pyridinyl]-5-(2-methoxyphenoxy)-6-[(5-propan-2-yl-2-pyridinyl)-sulfinatoamino]pyrimidine?

The IUPAC name of 4-chloro-2-[2-(N'-hydroxycarbamimidoyl)-4-pyridinyl]-5-(2-methoxyphenoxy)-6-[(5-propan-2-yl-2-pyridinyl)-sulfinatoamino]pyrimidine (CID 136654632) is 4-chloro-2-[2-(N'-hydroxycarbamimidoyl)-4-pyridinyl]-5-(2-methoxyphenoxy)-6-[(5-propan-2-yl-2-pyridinyl)-sulfinatoamino]pyrimidine.

What is the SMILES notation for 4-chloro-2-[2-(N'-hydroxycarbamimidoyl)-4-pyridinyl]-5-(2-methoxyphenoxy)-6-[(5-propan-2-yl-2-pyridinyl)-sulfinatoamino]pyrimidine?

The canonical SMILES for 4-chloro-2-[2-(N'-hydroxycarbamimidoyl)-4-pyridinyl]-5-(2-methoxyphenoxy)-6-[(5-propan-2-yl-2-pyridinyl)-sulfinatoamino]pyrimidine is COc1ccccc1Oc1c(Cl)nc(-c2ccnc(C(N)=NO)c2)nc1N(c1ccc(C(C)C)cn1)S(=O)[O-].

What is the InChIKey of 4-chloro-2-[2-(N'-hydroxycarbamimidoyl)-4-pyridinyl]-5-(2-methoxyphenoxy)-6-[(5-propan-2-yl-2-pyridinyl)-sulfinatoamino]pyrimidine?

The InChIKey is YLIXAXBBUTXINY-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H24ClN7O5S/c1-14(2)16-8-9-20(29-13-16)33(39(35)36)25-21(38-19-7-5-4-6-18(19)37-3)22(26)30-24(31-25)15-10-11-28-17(12-15)23(27)32-34/h4-14,34H,1-3H3,(H2,27,32)(H,35,36)/p-1.

What are the key properties of 4-chloro-2-[2-(N'-hydroxycarbamimidoyl)-4-pyridinyl]-5-(2-methoxyphenoxy)-6-[(5-propan-2-yl-2-pyridinyl)-sulfinatoamino]pyrimidine?

4-chloro-2-[2-(N'-hydroxycarbamimidoyl)-4-pyridinyl]-5-(2-methoxyphenoxy)-6-[(5-propan-2-yl-2-pyridinyl)-sulfinatoamino]pyrimidine has a molecular weight of 569.02 g/mol, XLogP of 4.54, 9 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-propan-2-yl-2-pyridinyl)-sulfinatoamino]pyrimidine is sourced from PubChem (CID 136654632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).