4-N-cyclopentyl-4-N,6-N-diethyl-5-nitropyrimidine-4,6-diamine

C13H21N5O2 — CID 80782217

IUPAC4-N-cyclopentyl-4-N,6-N-diethyl-5-nitropyrimidine-4,6-diamine
SMILESCCNc1ncnc(N(CC)C2CCCC2)c1[N+](=O)[O-]
InChIInChI=1S/C13H21N5O2/c1-3-14-12-11(18(19)20)13(16-9-15-12)17(4-2)10-7-5-6-8-10/h9-10H,3-8H2,1-2H3,(H,14,15,16)
InChIKeyRQERWPAWORPAJO-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.59
Rot. Bonds6

About 4-N-cyclopentyl-4-N,6-N-diethyl-5-nitropyrimidine-4,6-diamine

4-N-cyclopentyl-4-N,6-N-diethyl-5-nitropyrimidine-4,6-diamine (PubChem CID 80782217) has the molecular formula C13H21N5O2 and a molecular weight of 279.34 g/mol. Its IUPAC name is 4-N-cyclopentyl-4-N,6-N-diethyl-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-cyclopentyl-4-N,6-N-diethyl-5-nitropyrimidine-4,6-diamine
PubChem CID80782217
Molecular FormulaC13H21N5O2
Molecular Weight279.34 g/mol
Exact Mass279.17
IUPAC Name4-N-cyclopentyl-4-N,6-N-diethyl-5-nitropyrimidine-4,6-diamine
SMILESCCNc1ncnc(N(CC)C2CCCC2)c1[N+](=O)[O-]
InChIInChI=1S/C13H21N5O2/c1-3-14-12-11(18(19)20)13(16-9-15-12)17(4-2)10-7-5-6-8-10/h9-10H,3-8H2,1-2H3,(H,14,15,16)
InChIKeyRQERWPAWORPAJO-UHFFFAOYSA-N
XLogP2.59
TPSA84.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.59
H-Bond Donors ≤ 51
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-cyclopropyl-6-N-ethyl-5-nitro-4-N-propylpyrimidine-4,6-diamine
CID 80776650
4-N-cyclopropyl-6-N-ethyl-5-nitro-4-N-(2,2,2-trifluoroethyl)pyrimidine-4,6-diamine
CID 80789522
4-N-(cyclobutylmethyl)-6-N-ethyl-4-N-methyl-5-nitropyrimidine-4,6-diamine
CID 80824410
2-[cyclobutyl-[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]ethanol
CID 102875668
4-N,6-N-diethyl-5-nitro-4-N-propylpyrimidine-4,6-diamine
CID 80773861
4-N-(2-cyclopentylethyl)-6-N-ethyl-5-nitropyrimidine-4,6-diamine
CID 80791882
3-[cyclobutyl-[6-(methylamino)-5-nitropyrimidin-4-yl]amino]propan-1-ol
CID 102846688
4-N-cyclohexyl-4-N,6-N-dimethyl-5-nitropyrimidine-4,6-diamine
CID 112726456
6-N-ethyl-4-N-(3-ethylpentan-3-yl)-5-nitropyrimidine-4,6-diamine
CID 80841300
4-N-cyclopentyl-4-N-ethyl-6-N,5-dimethylpyrimidine-4,6-diamine
CID 80781625
4-N,4-N-dibenzyl-6-N-ethyl-5-nitropyrimidine-4,6-diamine
CID 23487064
2-[[6-(ethylamino)-5-nitropyrimidin-4-yl]amino]-2-(hydroxymethyl)propane-1,3-diol
CID 107855728

Frequently Asked Questions

What is the IUPAC name of 4-N-cyclopentyl-4-N,6-N-diethyl-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 4-N-cyclopentyl-4-N,6-N-diethyl-5-nitropyrimidine-4,6-diamine (CID 80782217) is 4-N-cyclopentyl-4-N,6-N-diethyl-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-cyclopentyl-4-N,6-N-diethyl-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 4-N-cyclopentyl-4-N,6-N-diethyl-5-nitropyrimidine-4,6-diamine is CCNc1ncnc(N(CC)C2CCCC2)c1[N+](=O)[O-].
What is the InChIKey of 4-N-cyclopentyl-4-N,6-N-diethyl-5-nitropyrimidine-4,6-diamine?
The InChIKey is RQERWPAWORPAJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O2/c1-3-14-12-11(18(19)20)13(16-9-15-12)17(4-2)10-7-5-6-8-10/h9-10H,3-8H2,1-2H3,(H,14,15,16).
What are the key properties of 4-N-cyclopentyl-4-N,6-N-diethyl-5-nitropyrimidine-4,6-diamine?
4-N-cyclopentyl-4-N,6-N-diethyl-5-nitropyrimidine-4,6-diamine has a molecular weight of 279.34 g/mol, XLogP of 2.59, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-cyclopentyl-4-N,6-N-diethyl-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 80782217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).