2-[3-[6-(benzylamino)-2-methylsulfonyl-5-nitropyrimidin-4-yl]oxyphenyl]guanidine

C19H19N7O5S — CID 18916859

IUPAC2-[3-[6-(benzylamino)-2-methylsulfonyl-5-nitropyrimidin-4-yl]oxyphenyl]guanidine
SMILESCS(=O)(=O)c1nc(NCc2ccccc2)c([N+](=O)[O-])c(Oc2cccc(N=C(N)N)c2)n1
InChIInChI=1S/C19H19N7O5S/c1-32(29,30)19-24-16(22-11-12-6-3-2-4-7-12)15(26(27)28)17(25-19)31-14-9-5-8-13(10-14)23-18(20)21/h2-10H,11H2,1H3,(H4,20,21,23)(H,22,24,25)
InChIKeyOBXYRBKIKOGDAU-UHFFFAOYSA-N
MW457.47 g/mol
LogP2.10
Rot. Bonds8

About 2-[3-[6-(benzylamino)-2-methylsulfonyl-5-nitropyrimidin-4-yl]oxyphenyl]guanidine

2-[3-[6-(benzylamino)-2-methylsulfonyl-5-nitropyrimidin-4-yl]oxyphenyl]guanidine (PubChem CID 18916859) has the molecular formula C19H19N7O5S and a molecular weight of 457.47 g/mol. Its IUPAC name is 2-[3-[6-(benzylamino)-2-methylsulfonyl-5-nitropyrimidin-4-yl]oxyphenyl]guanidine.

Molecular Properties

Compound Name2-[3-[6-(benzylamino)-2-methylsulfonyl-5-nitropyrimidin-4-yl]oxyphenyl]guanidine
PubChem CID18916859
Molecular FormulaC19H19N7O5S
Molecular Weight457.47 g/mol
Exact Mass457.12
IUPAC Name2-[3-[6-(benzylamino)-2-methylsulfonyl-5-nitropyrimidin-4-yl]oxyphenyl]guanidine
SMILESCS(=O)(=O)c1nc(NCc2ccccc2)c([N+](=O)[O-])c(Oc2cccc(N=C(N)N)c2)n1
InChIInChI=1S/C19H19N7O5S/c1-32(29,30)19-24-16(22-11-12-6-3-2-4-7-12)15(26(27)28)17(25-19)31-14-9-5-8-13(10-14)23-18(20)21/h2-10H,11H2,1H3,(H4,20,21,23)(H,22,24,25)
InChIKeyOBXYRBKIKOGDAU-UHFFFAOYSA-N
XLogP2.10
TPSA188.72 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.47
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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-[3-[6-(benzylamino)-2-methylsulfonyl-5-nitropyrimidin-4-yl]oxyphenyl]guanidine?
The IUPAC name of 2-[3-[6-(benzylamino)-2-methylsulfonyl-5-nitropyrimidin-4-yl]oxyphenyl]guanidine (CID 18916859) is 2-[3-[6-(benzylamino)-2-methylsulfonyl-5-nitropyrimidin-4-yl]oxyphenyl]guanidine.
What is the SMILES notation for 2-[3-[6-(benzylamino)-2-methylsulfonyl-5-nitropyrimidin-4-yl]oxyphenyl]guanidine?
The canonical SMILES for 2-[3-[6-(benzylamino)-2-methylsulfonyl-5-nitropyrimidin-4-yl]oxyphenyl]guanidine is CS(=O)(=O)c1nc(NCc2ccccc2)c([N+](=O)[O-])c(Oc2cccc(N=C(N)N)c2)n1.
What is the InChIKey of 2-[3-[6-(benzylamino)-2-methylsulfonyl-5-nitropyrimidin-4-yl]oxyphenyl]guanidine?
The InChIKey is OBXYRBKIKOGDAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N7O5S/c1-32(29,30)19-24-16(22-11-12-6-3-2-4-7-12)15(26(27)28)17(25-19)31-14-9-5-8-13(10-14)23-18(20)21/h2-10H,11H2,1H3,(H4,20,21,23)(H,22,24,25).
What are the key properties of 2-[3-[6-(benzylamino)-2-methylsulfonyl-5-nitropyrimidin-4-yl]oxyphenyl]guanidine?
2-[3-[6-(benzylamino)-2-methylsulfonyl-5-nitropyrimidin-4-yl]oxyphenyl]guanidine has a molecular weight of 457.47 g/mol, XLogP of 2.10, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[6-(benzylamino)-2-methylsulfonyl-5-nitropyrimidin-4-yl]oxyphenyl]guanidine is sourced from PubChem (CID 18916859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).