4-N-(3-aminopropyl)-5-methyl-2-N-[4-(4-nitrophenyl)sulfonylphenyl]pyrimidine-2,4-diamine

C20H22N6O4S — CID 139485080

IUPAC4-N-(3-aminopropyl)-5-methyl-2-N-[4-(4-nitrophenyl)sulfonylphenyl]pyrimidine-2,4-diamine
SMILESCc1cnc(Nc2ccc(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)cc2)nc1NCCCN
InChIInChI=1S/C20H22N6O4S/c1-14-13-23-20(25-19(14)22-12-2-11-21)24-15-3-7-17(8-4-15)31(29,30)18-9-5-16(6-10-18)26(27)28/h3-10,13H,2,11-12,21H2,1H3,(H2,22,23,24,25)
InChIKeyFDEGJMOVLXFLNH-UHFFFAOYSA-N
MW442.50 g/mol
LogP3.03
Rot. Bonds9

About 4-N-(3-aminopropyl)-5-methyl-2-N-[4-(4-nitrophenyl)sulfonylphenyl]pyrimidine-2,4-diamine

4-N-(3-aminopropyl)-5-methyl-2-N-[4-(4-nitrophenyl)sulfonylphenyl]pyrimidine-2,4-diamine (PubChem CID 139485080) has the molecular formula C20H22N6O4S and a molecular weight of 442.50 g/mol. Its IUPAC name is 4-N-(3-aminopropyl)-5-methyl-2-N-[4-(4-nitrophenyl)sulfonylphenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(3-aminopropyl)-5-methyl-2-N-[4-(4-nitrophenyl)sulfonylphenyl]pyrimidine-2,4-diamine
PubChem CID139485080
Molecular FormulaC20H22N6O4S
Molecular Weight442.50 g/mol
Exact Mass442.14
IUPAC Name4-N-(3-aminopropyl)-5-methyl-2-N-[4-(4-nitrophenyl)sulfonylphenyl]pyrimidine-2,4-diamine
SMILESCc1cnc(Nc2ccc(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)cc2)nc1NCCCN
InChIInChI=1S/C20H22N6O4S/c1-14-13-23-20(25-19(14)22-12-2-11-21)24-15-3-7-17(8-4-15)31(29,30)18-9-5-16(6-10-18)26(27)28/h3-10,13H,2,11-12,21H2,1H3,(H2,22,23,24,25)
InChIKeyFDEGJMOVLXFLNH-UHFFFAOYSA-N
XLogP3.03
TPSA153.14 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.50
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 4-N-(3-aminopropyl)-5-methyl-2-N-[4-(4-nitrophenyl)sulfonylphenyl]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(3-aminopropyl)-5-methyl-2-N-[4-(4-nitrophenyl)sulfonylphenyl]pyrimidine-2,4-diamine (CID 139485080) is 4-N-(3-aminopropyl)-5-methyl-2-N-[4-(4-nitrophenyl)sulfonylphenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(3-aminopropyl)-5-methyl-2-N-[4-(4-nitrophenyl)sulfonylphenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(3-aminopropyl)-5-methyl-2-N-[4-(4-nitrophenyl)sulfonylphenyl]pyrimidine-2,4-diamine is Cc1cnc(Nc2ccc(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)cc2)nc1NCCCN.
What is the InChIKey of 4-N-(3-aminopropyl)-5-methyl-2-N-[4-(4-nitrophenyl)sulfonylphenyl]pyrimidine-2,4-diamine?
The InChIKey is FDEGJMOVLXFLNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O4S/c1-14-13-23-20(25-19(14)22-12-2-11-21)24-15-3-7-17(8-4-15)31(29,30)18-9-5-16(6-10-18)26(27)28/h3-10,13H,2,11-12,21H2,1H3,(H2,22,23,24,25).
What are the key properties of 4-N-(3-aminopropyl)-5-methyl-2-N-[4-(4-nitrophenyl)sulfonylphenyl]pyrimidine-2,4-diamine?
4-N-(3-aminopropyl)-5-methyl-2-N-[4-(4-nitrophenyl)sulfonylphenyl]pyrimidine-2,4-diamine has a molecular weight of 442.50 g/mol, XLogP of 3.03, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-aminopropyl)-5-methyl-2-N-[4-(4-nitrophenyl)sulfonylphenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 139485080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).