5-nitro-4-N,6-N-dipentylpyrimidine-4,6-diamine

C14H25N5O2 — CID 4072396

IUPAC5-nitro-4-N,6-N-dipentylpyrimidine-4,6-diamine
SMILESCCCCCNc1ncnc(NCCCCC)c1[N+](=O)[O-]
InChIInChI=1S/C14H25N5O2/c1-3-5-7-9-15-13-12(19(20)21)14(18-11-17-13)16-10-8-6-4-2/h11H,3-10H2,1-2H3,(H2,15,16,17,18)
InChIKeyWSERSMDKEWTXIC-UHFFFAOYSA-N
MW295.39 g/mol
LogP3.59
Rot. Bonds11

About 5-nitro-4-N,6-N-dipentylpyrimidine-4,6-diamine

5-nitro-4-N,6-N-dipentylpyrimidine-4,6-diamine (PubChem CID 4072396) has the molecular formula C14H25N5O2 and a molecular weight of 295.39 g/mol. Its IUPAC name is 5-nitro-4-N,6-N-dipentylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name5-nitro-4-N,6-N-dipentylpyrimidine-4,6-diamine
PubChem CID4072396
Molecular FormulaC14H25N5O2
Molecular Weight295.39 g/mol
Exact Mass295.20
IUPAC Name5-nitro-4-N,6-N-dipentylpyrimidine-4,6-diamine
SMILESCCCCCNc1ncnc(NCCCCC)c1[N+](=O)[O-]
InChIInChI=1S/C14H25N5O2/c1-3-5-7-9-15-13-12(19(20)21)14(18-11-17-13)16-10-8-6-4-2/h11H,3-10H2,1-2H3,(H2,15,16,17,18)
InChIKeyWSERSMDKEWTXIC-UHFFFAOYSA-N
XLogP3.59
TPSA92.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.39
LogP ≤ 53.59
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

6-N-butyl-4-N-(2-methoxyethyl)-5-nitropyrimidine-4,6-diamine
CID 23486771
5-[[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]pentan-1-ol
CID 107324058
N-butyl-6-(2-tert-butylhydrazinyl)-5-nitropyrimidin-4-amine
CID 23486807
6-N-butyl-5-nitro-4-N-prop-2-enylpyrimidine-4,6-diamine
CID 23486666
N-hexadecyl-5-nitro-6-[2-(4-nitrophenyl)hydrazinyl]pyrimidin-4-amine
CID 23494443
6-(2-methoxyethoxy)-5-nitro-N-pentylpyrimidin-4-amine
CID 82455140
4-N-benzhydryl-6-N-hexadecyl-5-nitropyrimidine-4,6-diamine
CID 23494495
6-N-hexadecyl-4-N-(1-methoxypropan-2-yl)-5-nitropyrimidine-4,6-diamine
CID 23494567
4-N-(3-methylsulfanylpropyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine
CID 80839278
N-hexadecyl-5-nitro-6-pyrrolidin-1-ylpyrimidin-4-amine
CID 23489157
4-[[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]butanamide
CID 80791731
6-N-hexadecyl-5-nitro-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
CID 23494556

Frequently Asked Questions

What is the IUPAC name of 5-nitro-4-N,6-N-dipentylpyrimidine-4,6-diamine?
The IUPAC name of 5-nitro-4-N,6-N-dipentylpyrimidine-4,6-diamine (CID 4072396) is 5-nitro-4-N,6-N-dipentylpyrimidine-4,6-diamine.
What is the SMILES notation for 5-nitro-4-N,6-N-dipentylpyrimidine-4,6-diamine?
The canonical SMILES for 5-nitro-4-N,6-N-dipentylpyrimidine-4,6-diamine is CCCCCNc1ncnc(NCCCCC)c1[N+](=O)[O-].
What is the InChIKey of 5-nitro-4-N,6-N-dipentylpyrimidine-4,6-diamine?
The InChIKey is WSERSMDKEWTXIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N5O2/c1-3-5-7-9-15-13-12(19(20)21)14(18-11-17-13)16-10-8-6-4-2/h11H,3-10H2,1-2H3,(H2,15,16,17,18).
What are the key properties of 5-nitro-4-N,6-N-dipentylpyrimidine-4,6-diamine?
5-nitro-4-N,6-N-dipentylpyrimidine-4,6-diamine has a molecular weight of 295.39 g/mol, XLogP of 3.59, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-4-N,6-N-dipentylpyrimidine-4,6-diamine is sourced from PubChem (CID 4072396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).