4-N-(4-methylhexan-2-yl)-5-nitro-6-N-propylpyrimidine-4,6-diamine

C14H25N5O2 — CID 80829684

IUPAC4-N-(4-methylhexan-2-yl)-5-nitro-6-N-propylpyrimidine-4,6-diamine
SMILESCCCNc1ncnc(NC(C)CC(C)CC)c1[N+](=O)[O-]
InChIInChI=1S/C14H25N5O2/c1-5-7-15-13-12(19(20)21)14(17-9-16-13)18-11(4)8-10(3)6-2/h9-11H,5-8H2,1-4H3,(H2,15,16,17,18)
InChIKeyIJBXYRDMMDFYQE-UHFFFAOYSA-N
MW295.39 g/mol
LogP3.44
Rot. Bonds9

About 4-N-(4-methylhexan-2-yl)-5-nitro-6-N-propylpyrimidine-4,6-diamine

4-N-(4-methylhexan-2-yl)-5-nitro-6-N-propylpyrimidine-4,6-diamine (PubChem CID 80829684) has the molecular formula C14H25N5O2 and a molecular weight of 295.39 g/mol. Its IUPAC name is 4-N-(4-methylhexan-2-yl)-5-nitro-6-N-propylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(4-methylhexan-2-yl)-5-nitro-6-N-propylpyrimidine-4,6-diamine
PubChem CID80829684
Molecular FormulaC14H25N5O2
Molecular Weight295.39 g/mol
Exact Mass295.20
IUPAC Name4-N-(4-methylhexan-2-yl)-5-nitro-6-N-propylpyrimidine-4,6-diamine
SMILESCCCNc1ncnc(NC(C)CC(C)CC)c1[N+](=O)[O-]
InChIInChI=1S/C14H25N5O2/c1-5-7-15-13-12(19(20)21)14(17-9-16-13)18-11(4)8-10(3)6-2/h9-11H,5-8H2,1-4H3,(H2,15,16,17,18)
InChIKeyIJBXYRDMMDFYQE-UHFFFAOYSA-N
XLogP3.44
TPSA92.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.39
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-N-butan-2-yl-6-N-(3-methylbutyl)-5-nitropyrimidine-4,6-diamine
CID 22537941
4-N-butan-2-yl-6-N-ethyl-5-nitropyrimidine-4,6-diamine
CID 23487237
2-[[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]propane-1,3-diol
CID 80842461
4-N-(1-methoxybutan-2-yl)-5-nitro-6-N-propylpyrimidine-4,6-diamine
CID 80837681
4-N-(1-cyclopentylethyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine
CID 80820740
4-N-(3-methoxy-2-methylpropyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine
CID 80816301
4-N-ethyl-4-N-(2-methylbutyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine
CID 80835262
6-N-hexadecyl-4-N-(1-methoxypropan-2-yl)-5-nitropyrimidine-4,6-diamine
CID 23494567
4-N-[1-(diethylamino)propan-2-yl]-6-N-ethyl-5-nitropyrimidine-4,6-diamine
CID 80795062
4-N-(2-methylsulfanylethyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine
CID 80839763
5-nitro-4-N,6-N-dipentylpyrimidine-4,6-diamine
CID 4072396
6-chloro-N-(4-methylpentan-2-yl)-5-nitropyrimidin-4-amine
CID 62100858

Frequently Asked Questions

What is the IUPAC name of 4-N-(4-methylhexan-2-yl)-5-nitro-6-N-propylpyrimidine-4,6-diamine?
The IUPAC name of 4-N-(4-methylhexan-2-yl)-5-nitro-6-N-propylpyrimidine-4,6-diamine (CID 80829684) is 4-N-(4-methylhexan-2-yl)-5-nitro-6-N-propylpyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(4-methylhexan-2-yl)-5-nitro-6-N-propylpyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(4-methylhexan-2-yl)-5-nitro-6-N-propylpyrimidine-4,6-diamine is CCCNc1ncnc(NC(C)CC(C)CC)c1[N+](=O)[O-].
What is the InChIKey of 4-N-(4-methylhexan-2-yl)-5-nitro-6-N-propylpyrimidine-4,6-diamine?
The InChIKey is IJBXYRDMMDFYQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N5O2/c1-5-7-15-13-12(19(20)21)14(17-9-16-13)18-11(4)8-10(3)6-2/h9-11H,5-8H2,1-4H3,(H2,15,16,17,18).
What are the key properties of 4-N-(4-methylhexan-2-yl)-5-nitro-6-N-propylpyrimidine-4,6-diamine?
4-N-(4-methylhexan-2-yl)-5-nitro-6-N-propylpyrimidine-4,6-diamine has a molecular weight of 295.39 g/mol, XLogP of 3.44, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(4-methylhexan-2-yl)-5-nitro-6-N-propylpyrimidine-4,6-diamine is sourced from PubChem (CID 80829684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).