4-N-(1-cyclopentylethyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine

C14H23N5O2 — CID 80820740

IUPAC4-N-(1-cyclopentylethyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine
SMILESCCCNc1ncnc(NC(C)C2CCCC2)c1[N+](=O)[O-]
InChIInChI=1S/C14H23N5O2/c1-3-8-15-13-12(19(20)21)14(17-9-16-13)18-10(2)11-6-4-5-7-11/h9-11H,3-8H2,1-2H3,(H2,15,16,17,18)
InChIKeyPGMDPQWFEIJJOV-UHFFFAOYSA-N
MW293.37 g/mol
LogP3.20
Rot. Bonds7

About 4-N-(1-cyclopentylethyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine

4-N-(1-cyclopentylethyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine (PubChem CID 80820740) has the molecular formula C14H23N5O2 and a molecular weight of 293.37 g/mol. Its IUPAC name is 4-N-(1-cyclopentylethyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(1-cyclopentylethyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine
PubChem CID80820740
Molecular FormulaC14H23N5O2
Molecular Weight293.37 g/mol
Exact Mass293.19
IUPAC Name4-N-(1-cyclopentylethyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine
SMILESCCCNc1ncnc(NC(C)C2CCCC2)c1[N+](=O)[O-]
InChIInChI=1S/C14H23N5O2/c1-3-8-15-13-12(19(20)21)14(17-9-16-13)18-10(2)11-6-4-5-7-11/h9-11H,3-8H2,1-2H3,(H2,15,16,17,18)
InChIKeyPGMDPQWFEIJJOV-UHFFFAOYSA-N
XLogP3.20
TPSA92.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 53.20
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-cyclopentyl-5-nitro-6-N-propylpyrimidine-4,6-diamine
CID 23487432
3-N-(1-cyclopentylethyl)-2-nitro-1-N-propylbenzene-1,3-diamine
CID 80821225
N-cyclopropyl-2-[[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]acetamide
CID 80775447
2-[[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]propane-1,3-diol
CID 80842461
4-N-(4-methylhexan-2-yl)-5-nitro-6-N-propylpyrimidine-4,6-diamine
CID 80829684
4-N-(3-methylcyclopentyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine
CID 114541985
4-N-(1-cyclopropylethyl)-5-nitropyrimidine-4,6-diamine
CID 80780873
6-cyclohexylsulfanyl-5-nitro-N-propylpyrimidin-4-amine
CID 80886211
4-N-(1-methoxybutan-2-yl)-5-nitro-6-N-propylpyrimidine-4,6-diamine
CID 80837681
5-nitro-6-N-propyl-4-N-(thiolan-3-yl)pyrimidine-4,6-diamine
CID 103065276
4-N-(2-cyclopentylethyl)-6-N-ethyl-5-nitropyrimidine-4,6-diamine
CID 80791882
4-N-(2-methylsulfanylethyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine
CID 80839763

Frequently Asked Questions

What is the IUPAC name of 4-N-(1-cyclopentylethyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine?
The IUPAC name of 4-N-(1-cyclopentylethyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine (CID 80820740) is 4-N-(1-cyclopentylethyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(1-cyclopentylethyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(1-cyclopentylethyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine is CCCNc1ncnc(NC(C)C2CCCC2)c1[N+](=O)[O-].
What is the InChIKey of 4-N-(1-cyclopentylethyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine?
The InChIKey is PGMDPQWFEIJJOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N5O2/c1-3-8-15-13-12(19(20)21)14(17-9-16-13)18-10(2)11-6-4-5-7-11/h9-11H,3-8H2,1-2H3,(H2,15,16,17,18).
What are the key properties of 4-N-(1-cyclopentylethyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine?
4-N-(1-cyclopentylethyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine has a molecular weight of 293.37 g/mol, XLogP of 3.20, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(1-cyclopentylethyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine is sourced from PubChem (CID 80820740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).