4-N-(3-aminopropyl)-2-N-(4-chlorophenyl)-5-nitropyrimidine-2,4-diamine

C13H15ClN6O2 — CID 21077532

IUPAC4-N-(3-aminopropyl)-2-N-(4-chlorophenyl)-5-nitropyrimidine-2,4-diamine
SMILESNCCCNc1nc(Nc2ccc(Cl)cc2)ncc1[N+](=O)[O-]
InChIInChI=1S/C13H15ClN6O2/c14-9-2-4-10(5-3-9)18-13-17-8-11(20(21)22)12(19-13)16-7-1-6-15/h2-5,8H,1,6-7,15H2,(H2,16,17,18,19)
InChIKeyBYNZBMQXQYGVBZ-UHFFFAOYSA-N
MW322.76 g/mol
LogP2.54
Rot. Bonds7

About 4-N-(3-aminopropyl)-2-N-(4-chlorophenyl)-5-nitropyrimidine-2,4-diamine

4-N-(3-aminopropyl)-2-N-(4-chlorophenyl)-5-nitropyrimidine-2,4-diamine (PubChem CID 21077532) has the molecular formula C13H15ClN6O2 and a molecular weight of 322.76 g/mol. Its IUPAC name is 4-N-(3-aminopropyl)-2-N-(4-chlorophenyl)-5-nitropyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(3-aminopropyl)-2-N-(4-chlorophenyl)-5-nitropyrimidine-2,4-diamine
PubChem CID21077532
Molecular FormulaC13H15ClN6O2
Molecular Weight322.76 g/mol
Exact Mass322.09
IUPAC Name4-N-(3-aminopropyl)-2-N-(4-chlorophenyl)-5-nitropyrimidine-2,4-diamine
SMILESNCCCNc1nc(Nc2ccc(Cl)cc2)ncc1[N+](=O)[O-]
InChIInChI=1S/C13H15ClN6O2/c14-9-2-4-10(5-3-9)18-13-17-8-11(20(21)22)12(19-13)16-7-1-6-15/h2-5,8H,1,6-7,15H2,(H2,16,17,18,19)
InChIKeyBYNZBMQXQYGVBZ-UHFFFAOYSA-N
XLogP2.54
TPSA119.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.76
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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)-2-N-(4-chlorophenyl)-5-nitropyrimidine-2,4-diamine?
The IUPAC name of 4-N-(3-aminopropyl)-2-N-(4-chlorophenyl)-5-nitropyrimidine-2,4-diamine (CID 21077532) is 4-N-(3-aminopropyl)-2-N-(4-chlorophenyl)-5-nitropyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(3-aminopropyl)-2-N-(4-chlorophenyl)-5-nitropyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(3-aminopropyl)-2-N-(4-chlorophenyl)-5-nitropyrimidine-2,4-diamine is NCCCNc1nc(Nc2ccc(Cl)cc2)ncc1[N+](=O)[O-].
What is the InChIKey of 4-N-(3-aminopropyl)-2-N-(4-chlorophenyl)-5-nitropyrimidine-2,4-diamine?
The InChIKey is BYNZBMQXQYGVBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN6O2/c14-9-2-4-10(5-3-9)18-13-17-8-11(20(21)22)12(19-13)16-7-1-6-15/h2-5,8H,1,6-7,15H2,(H2,16,17,18,19).
What are the key properties of 4-N-(3-aminopropyl)-2-N-(4-chlorophenyl)-5-nitropyrimidine-2,4-diamine?
4-N-(3-aminopropyl)-2-N-(4-chlorophenyl)-5-nitropyrimidine-2,4-diamine has a molecular weight of 322.76 g/mol, XLogP of 2.54, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-aminopropyl)-2-N-(4-chlorophenyl)-5-nitropyrimidine-2,4-diamine is sourced from PubChem (CID 21077532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).