4-N-(4-aminobutyl)-2-N-(4-chlorophenyl)-5-nitropyrimidine-2,4-diamine

C14H17ClN6O2 — CID 21077540

IUPAC4-N-(4-aminobutyl)-2-N-(4-chlorophenyl)-5-nitropyrimidine-2,4-diamine
SMILESNCCCCNc1nc(Nc2ccc(Cl)cc2)ncc1[N+](=O)[O-]
InChIInChI=1S/C14H17ClN6O2/c15-10-3-5-11(6-4-10)19-14-18-9-12(21(22)23)13(20-14)17-8-2-1-7-16/h3-6,9H,1-2,7-8,16H2,(H2,17,18,19,20)
InChIKeyJHODZBRXWJRVJW-UHFFFAOYSA-N
MW336.78 g/mol
LogP2.93
Rot. Bonds8

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

4-N-(4-aminobutyl)-2-N-(4-chlorophenyl)-5-nitropyrimidine-2,4-diamine (PubChem CID 21077540) has the molecular formula C14H17ClN6O2 and a molecular weight of 336.78 g/mol. Its IUPAC name is 4-N-(4-aminobutyl)-2-N-(4-chlorophenyl)-5-nitropyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(4-aminobutyl)-2-N-(4-chlorophenyl)-5-nitropyrimidine-2,4-diamine
PubChem CID21077540
Molecular FormulaC14H17ClN6O2
Molecular Weight336.78 g/mol
Exact Mass336.11
IUPAC Name4-N-(4-aminobutyl)-2-N-(4-chlorophenyl)-5-nitropyrimidine-2,4-diamine
SMILESNCCCCNc1nc(Nc2ccc(Cl)cc2)ncc1[N+](=O)[O-]
InChIInChI=1S/C14H17ClN6O2/c15-10-3-5-11(6-4-10)19-14-18-9-12(21(22)23)13(20-14)17-8-2-1-7-16/h3-6,9H,1-2,7-8,16H2,(H2,17,18,19,20)
InChIKeyJHODZBRXWJRVJW-UHFFFAOYSA-N
XLogP2.93
TPSA119.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.78
LogP ≤ 52.93
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-(4-aminobutyl)-2-N-(4-chlorophenyl)-5-nitropyrimidine-2,4-diamine?
The IUPAC name of 4-N-(4-aminobutyl)-2-N-(4-chlorophenyl)-5-nitropyrimidine-2,4-diamine (CID 21077540) is 4-N-(4-aminobutyl)-2-N-(4-chlorophenyl)-5-nitropyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(4-aminobutyl)-2-N-(4-chlorophenyl)-5-nitropyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(4-aminobutyl)-2-N-(4-chlorophenyl)-5-nitropyrimidine-2,4-diamine is NCCCCNc1nc(Nc2ccc(Cl)cc2)ncc1[N+](=O)[O-].
What is the InChIKey of 4-N-(4-aminobutyl)-2-N-(4-chlorophenyl)-5-nitropyrimidine-2,4-diamine?
The InChIKey is JHODZBRXWJRVJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN6O2/c15-10-3-5-11(6-4-10)19-14-18-9-12(21(22)23)13(20-14)17-8-2-1-7-16/h3-6,9H,1-2,7-8,16H2,(H2,17,18,19,20).
What are the key properties of 4-N-(4-aminobutyl)-2-N-(4-chlorophenyl)-5-nitropyrimidine-2,4-diamine?
4-N-(4-aminobutyl)-2-N-(4-chlorophenyl)-5-nitropyrimidine-2,4-diamine has a molecular weight of 336.78 g/mol, XLogP of 2.93, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(4-aminobutyl)-2-N-(4-chlorophenyl)-5-nitropyrimidine-2,4-diamine is sourced from PubChem (CID 21077540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).