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

C19H19ClN6O4S — CID 139485081

IUPAC4-N-(3-aminopropyl)-5-chloro-2-N-[4-(4-nitrophenyl)sulfonylphenyl]pyrimidine-2,4-diamine
SMILESNCCCNc1nc(Nc2ccc(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)cc2)ncc1Cl
InChIInChI=1S/C19H19ClN6O4S/c20-17-12-23-19(25-18(17)22-11-1-10-21)24-13-2-6-15(7-3-13)31(29,30)16-8-4-14(5-9-16)26(27)28/h2-9,12H,1,10-11,21H2,(H2,22,23,24,25)
InChIKeyGOYAADNAKVCRJS-UHFFFAOYSA-N
MW462.92 g/mol
LogP3.38
Rot. Bonds9

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

4-N-(3-aminopropyl)-5-chloro-2-N-[4-(4-nitrophenyl)sulfonylphenyl]pyrimidine-2,4-diamine (PubChem CID 139485081) has the molecular formula C19H19ClN6O4S and a molecular weight of 462.92 g/mol. Its IUPAC name is 4-N-(3-aminopropyl)-5-chloro-2-N-[4-(4-nitrophenyl)sulfonylphenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(3-aminopropyl)-5-chloro-2-N-[4-(4-nitrophenyl)sulfonylphenyl]pyrimidine-2,4-diamine
PubChem CID139485081
Molecular FormulaC19H19ClN6O4S
Molecular Weight462.92 g/mol
Exact Mass462.09
IUPAC Name4-N-(3-aminopropyl)-5-chloro-2-N-[4-(4-nitrophenyl)sulfonylphenyl]pyrimidine-2,4-diamine
SMILESNCCCNc1nc(Nc2ccc(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)cc2)ncc1Cl
InChIInChI=1S/C19H19ClN6O4S/c20-17-12-23-19(25-18(17)22-11-1-10-21)24-13-2-6-15(7-3-13)31(29,30)16-8-4-14(5-9-16)26(27)28/h2-9,12H,1,10-11,21H2,(H2,22,23,24,25)
InChIKeyGOYAADNAKVCRJS-UHFFFAOYSA-N
XLogP3.38
TPSA153.14 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.92
LogP ≤ 53.38
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-chloro-2-N-[4-(4-nitrophenyl)sulfonylphenyl]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(3-aminopropyl)-5-chloro-2-N-[4-(4-nitrophenyl)sulfonylphenyl]pyrimidine-2,4-diamine (CID 139485081) is 4-N-(3-aminopropyl)-5-chloro-2-N-[4-(4-nitrophenyl)sulfonylphenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(3-aminopropyl)-5-chloro-2-N-[4-(4-nitrophenyl)sulfonylphenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(3-aminopropyl)-5-chloro-2-N-[4-(4-nitrophenyl)sulfonylphenyl]pyrimidine-2,4-diamine is NCCCNc1nc(Nc2ccc(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)cc2)ncc1Cl.
What is the InChIKey of 4-N-(3-aminopropyl)-5-chloro-2-N-[4-(4-nitrophenyl)sulfonylphenyl]pyrimidine-2,4-diamine?
The InChIKey is GOYAADNAKVCRJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN6O4S/c20-17-12-23-19(25-18(17)22-11-1-10-21)24-13-2-6-15(7-3-13)31(29,30)16-8-4-14(5-9-16)26(27)28/h2-9,12H,1,10-11,21H2,(H2,22,23,24,25).
What are the key properties of 4-N-(3-aminopropyl)-5-chloro-2-N-[4-(4-nitrophenyl)sulfonylphenyl]pyrimidine-2,4-diamine?
4-N-(3-aminopropyl)-5-chloro-2-N-[4-(4-nitrophenyl)sulfonylphenyl]pyrimidine-2,4-diamine has a molecular weight of 462.92 g/mol, XLogP of 3.38, 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-chloro-2-N-[4-(4-nitrophenyl)sulfonylphenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 139485081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).