2-(N-[5-(2-amino-4-methylpyrimidin-5-yl)-2-chlorophenyl]sulfonylanilino)guanidine

C18H18ClN7O2S — CID 68726489

IUPAC2-(N-[5-(2-amino-4-methylpyrimidin-5-yl)-2-chlorophenyl]sulfonylanilino)guanidine
SMILESCc1nc(N)ncc1-c1ccc(Cl)c(S(=O)(=O)N(N=C(N)N)c2ccccc2)c1
InChIInChI=1S/C18H18ClN7O2S/c1-11-14(10-23-18(22)24-11)12-7-8-15(19)16(9-12)29(27,28)26(25-17(20)21)13-5-3-2-4-6-13/h2-10H,1H3,(H4,20,21,25)(H2,22,23,24)
InChIKeyOZURAZBCKFJFJW-UHFFFAOYSA-N
MW431.91 g/mol
LogP2.07
Rot. Bonds5

About 2-(N-[5-(2-amino-4-methylpyrimidin-5-yl)-2-chlorophenyl]sulfonylanilino)guanidine

2-(N-[5-(2-amino-4-methylpyrimidin-5-yl)-2-chlorophenyl]sulfonylanilino)guanidine (PubChem CID 68726489) has the molecular formula C18H18ClN7O2S and a molecular weight of 431.91 g/mol. Its IUPAC name is 2-(N-[5-(2-amino-4-methylpyrimidin-5-yl)-2-chlorophenyl]sulfonylanilino)guanidine.

Molecular Properties

Compound Name2-(N-[5-(2-amino-4-methylpyrimidin-5-yl)-2-chlorophenyl]sulfonylanilino)guanidine
PubChem CID68726489
Molecular FormulaC18H18ClN7O2S
Molecular Weight431.91 g/mol
Exact Mass431.09
IUPAC Name2-(N-[5-(2-amino-4-methylpyrimidin-5-yl)-2-chlorophenyl]sulfonylanilino)guanidine
SMILESCc1nc(N)ncc1-c1ccc(Cl)c(S(=O)(=O)N(N=C(N)N)c2ccccc2)c1
InChIInChI=1S/C18H18ClN7O2S/c1-11-14(10-23-18(22)24-11)12-7-8-15(19)16(9-12)29(27,28)26(25-17(20)21)13-5-3-2-4-6-13/h2-10H,1H3,(H4,20,21,25)(H2,22,23,24)
InChIKeyOZURAZBCKFJFJW-UHFFFAOYSA-N
XLogP2.07
TPSA153.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.91
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(N-[5-(2-amino-4-methylpyrimidin-5-yl)-2-chlorophenyl]sulfonylanilino)guanidine?
The IUPAC name of 2-(N-[5-(2-amino-4-methylpyrimidin-5-yl)-2-chlorophenyl]sulfonylanilino)guanidine (CID 68726489) is 2-(N-[5-(2-amino-4-methylpyrimidin-5-yl)-2-chlorophenyl]sulfonylanilino)guanidine.
What is the SMILES notation for 2-(N-[5-(2-amino-4-methylpyrimidin-5-yl)-2-chlorophenyl]sulfonylanilino)guanidine?
The canonical SMILES for 2-(N-[5-(2-amino-4-methylpyrimidin-5-yl)-2-chlorophenyl]sulfonylanilino)guanidine is Cc1nc(N)ncc1-c1ccc(Cl)c(S(=O)(=O)N(N=C(N)N)c2ccccc2)c1.
What is the InChIKey of 2-(N-[5-(2-amino-4-methylpyrimidin-5-yl)-2-chlorophenyl]sulfonylanilino)guanidine?
The InChIKey is OZURAZBCKFJFJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN7O2S/c1-11-14(10-23-18(22)24-11)12-7-8-15(19)16(9-12)29(27,28)26(25-17(20)21)13-5-3-2-4-6-13/h2-10H,1H3,(H4,20,21,25)(H2,22,23,24).
What are the key properties of 2-(N-[5-(2-amino-4-methylpyrimidin-5-yl)-2-chlorophenyl]sulfonylanilino)guanidine?
2-(N-[5-(2-amino-4-methylpyrimidin-5-yl)-2-chlorophenyl]sulfonylanilino)guanidine has a molecular weight of 431.91 g/mol, XLogP of 2.07, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-[5-(2-amino-4-methylpyrimidin-5-yl)-2-chlorophenyl]sulfonylanilino)guanidine is sourced from PubChem (CID 68726489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).