4-N-butyl-5-nitro-2-N-propylpyrimidine-2,4-diamine

C11H19N5O2 — CID 114044202

IUPAC4-N-butyl-5-nitro-2-N-propylpyrimidine-2,4-diamine
SMILESCCCCNc1nc(NCCC)ncc1[N+](=O)[O-]
InChIInChI=1S/C11H19N5O2/c1-3-5-7-12-10-9(16(17)18)8-14-11(15-10)13-6-4-2/h8H,3-7H2,1-2H3,(H2,12,13,14,15)
InChIKeySLGYOBBEKPEKFW-UHFFFAOYSA-N
MW253.31 g/mol
LogP2.42
Rot. Bonds8

About 4-N-butyl-5-nitro-2-N-propylpyrimidine-2,4-diamine

4-N-butyl-5-nitro-2-N-propylpyrimidine-2,4-diamine (PubChem CID 114044202) has the molecular formula C11H19N5O2 and a molecular weight of 253.31 g/mol. Its IUPAC name is 4-N-butyl-5-nitro-2-N-propylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-butyl-5-nitro-2-N-propylpyrimidine-2,4-diamine
PubChem CID114044202
Molecular FormulaC11H19N5O2
Molecular Weight253.31 g/mol
Exact Mass253.15
IUPAC Name4-N-butyl-5-nitro-2-N-propylpyrimidine-2,4-diamine
SMILESCCCCNc1nc(NCCC)ncc1[N+](=O)[O-]
InChIInChI=1S/C11H19N5O2/c1-3-5-7-12-10-9(16(17)18)8-14-11(15-10)13-6-4-2/h8H,3-7H2,1-2H3,(H2,12,13,14,15)
InChIKeySLGYOBBEKPEKFW-UHFFFAOYSA-N
XLogP2.42
TPSA92.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.31
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Related Compounds

4-N-butyl-2-N-(4-tert-butylphenyl)-5-nitropyrimidine-2,4-diamine
CID 52949369
2,3-dimethyl-3-[[5-nitro-2-(propylamino)pyrimidin-4-yl]amino]butan-2-ol
CID 106198498
5-nitro-4-N-(1,2,4-oxadiazol-3-ylmethyl)-2-N-propylpyrimidine-2,4-diamine
CID 106411838
2-[[2-(ethylamino)-5-nitropyrimidin-4-yl]amino]-N-methylethanesulfonamide
CID 106343280
3-[2-[[2-(ethylamino)-5-nitropyrimidin-4-yl]amino]ethylsulfanyl]propan-1-ol
CID 106311779
5-bromo-4-N-octyl-2-N-propylpyrimidine-2,4-diamine
CID 115565375
5-chloro-4-N-octyl-2-N-propylpyrimidine-2,4-diamine
CID 115565369
methyl 2-[[2-[(2-methoxy-2-oxoethyl)amino]-5-nitropyrimidin-4-yl]amino]acetate
CID 100912999
1-N-butyl-2,5-dinitro-4-N-propylbenzene-1,4-diamine
CID 86695970
4-N-(4-aminobutyl)-2-N-(4-chlorophenyl)-5-nitropyrimidine-2,4-diamine
CID 21077540
3-nitro-2-N-pentylpyridine-2,6-diamine
CID 80786425
6-(butylamino)-5-nitro-1H-pyrimidin-2-one
CID 23422135

Frequently Asked Questions

What is the IUPAC name of 4-N-butyl-5-nitro-2-N-propylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-butyl-5-nitro-2-N-propylpyrimidine-2,4-diamine (CID 114044202) is 4-N-butyl-5-nitro-2-N-propylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-butyl-5-nitro-2-N-propylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-butyl-5-nitro-2-N-propylpyrimidine-2,4-diamine is CCCCNc1nc(NCCC)ncc1[N+](=O)[O-].
What is the InChIKey of 4-N-butyl-5-nitro-2-N-propylpyrimidine-2,4-diamine?
The InChIKey is SLGYOBBEKPEKFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N5O2/c1-3-5-7-12-10-9(16(17)18)8-14-11(15-10)13-6-4-2/h8H,3-7H2,1-2H3,(H2,12,13,14,15).
What are the key properties of 4-N-butyl-5-nitro-2-N-propylpyrimidine-2,4-diamine?
4-N-butyl-5-nitro-2-N-propylpyrimidine-2,4-diamine has a molecular weight of 253.31 g/mol, XLogP of 2.42, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-butyl-5-nitro-2-N-propylpyrimidine-2,4-diamine is sourced from PubChem (CID 114044202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).