4-N-(cyclobutylmethyl)-6-N-ethyl-4-N-methyl-5-nitropyrimidine-4,6-diamine

C12H19N5O2 — CID 80824410

IUPAC4-N-(cyclobutylmethyl)-6-N-ethyl-4-N-methyl-5-nitropyrimidine-4,6-diamine
SMILESCCNc1ncnc(N(C)CC2CCC2)c1[N+](=O)[O-]
InChIInChI=1S/C12H19N5O2/c1-3-13-11-10(17(18)19)12(15-8-14-11)16(2)7-9-5-4-6-9/h8-9H,3-7H2,1-2H3,(H,13,14,15)
InChIKeyJMJBNDSQNXMUHB-UHFFFAOYSA-N
MW265.32 g/mol
LogP2.05
Rot. Bonds6

About 4-N-(cyclobutylmethyl)-6-N-ethyl-4-N-methyl-5-nitropyrimidine-4,6-diamine

4-N-(cyclobutylmethyl)-6-N-ethyl-4-N-methyl-5-nitropyrimidine-4,6-diamine (PubChem CID 80824410) has the molecular formula C12H19N5O2 and a molecular weight of 265.32 g/mol. Its IUPAC name is 4-N-(cyclobutylmethyl)-6-N-ethyl-4-N-methyl-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(cyclobutylmethyl)-6-N-ethyl-4-N-methyl-5-nitropyrimidine-4,6-diamine
PubChem CID80824410
Molecular FormulaC12H19N5O2
Molecular Weight265.32 g/mol
Exact Mass265.15
IUPAC Name4-N-(cyclobutylmethyl)-6-N-ethyl-4-N-methyl-5-nitropyrimidine-4,6-diamine
SMILESCCNc1ncnc(N(C)CC2CCC2)c1[N+](=O)[O-]
InChIInChI=1S/C12H19N5O2/c1-3-13-11-10(17(18)19)12(15-8-14-11)16(2)7-9-5-4-6-9/h8-9H,3-7H2,1-2H3,(H,13,14,15)
InChIKeyJMJBNDSQNXMUHB-UHFFFAOYSA-N
XLogP2.05
TPSA84.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.32
LogP ≤ 52.05
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

N-(cyclopropylmethyl)-6-hydrazinyl-N-methyl-5-nitropyrimidin-4-amine
CID 80899454
4-N-cyclopentyl-4-N,6-N-diethyl-5-nitropyrimidine-4,6-diamine
CID 80782217
4-N-(cyclohexylmethyl)-6-N-ethyl-4-N,5-dimethylpyrimidine-4,6-diamine
CID 80799644
6-hydrazinyl-N-methyl-N-[(1-methylpiperidin-4-yl)methyl]-5-nitropyrimidin-4-amine
CID 80906337
4-N-(2-cyclopentylethyl)-6-N-ethyl-5-nitropyrimidine-4,6-diamine
CID 80791882
4-N-cyclopropyl-6-N-ethyl-5-nitro-4-N-propylpyrimidine-4,6-diamine
CID 80776650
4-N-(cyclopropylmethyl)-4-N-methyl-5-nitropyrimidine-4,6-diamine
CID 80797881
3-[[6-(ethylamino)-5-nitropyrimidin-4-yl]-methylamino]-N-methylpropanamide
CID 106918572
3-N-(cyclobutylmethyl)-1-N-ethyl-3-N-methyl-2-nitrobenzene-1,3-diamine
CID 80825696
4-N-cyclopropyl-6-N-ethyl-5-nitro-4-N-(2,2,2-trifluoroethyl)pyrimidine-4,6-diamine
CID 80789522
3-[[6-(ethylamino)-5-nitropyrimidin-4-yl]-methylamino]-N,2-dimethylpropanamide
CID 106918722
6-N-ethyl-4-N-(furan-2-ylmethyl)-4-N-methyl-5-nitropyrimidine-4,6-diamine
CID 80782363

Frequently Asked Questions

What is the IUPAC name of 4-N-(cyclobutylmethyl)-6-N-ethyl-4-N-methyl-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 4-N-(cyclobutylmethyl)-6-N-ethyl-4-N-methyl-5-nitropyrimidine-4,6-diamine (CID 80824410) is 4-N-(cyclobutylmethyl)-6-N-ethyl-4-N-methyl-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(cyclobutylmethyl)-6-N-ethyl-4-N-methyl-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(cyclobutylmethyl)-6-N-ethyl-4-N-methyl-5-nitropyrimidine-4,6-diamine is CCNc1ncnc(N(C)CC2CCC2)c1[N+](=O)[O-].
What is the InChIKey of 4-N-(cyclobutylmethyl)-6-N-ethyl-4-N-methyl-5-nitropyrimidine-4,6-diamine?
The InChIKey is JMJBNDSQNXMUHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5O2/c1-3-13-11-10(17(18)19)12(15-8-14-11)16(2)7-9-5-4-6-9/h8-9H,3-7H2,1-2H3,(H,13,14,15).
What are the key properties of 4-N-(cyclobutylmethyl)-6-N-ethyl-4-N-methyl-5-nitropyrimidine-4,6-diamine?
4-N-(cyclobutylmethyl)-6-N-ethyl-4-N-methyl-5-nitropyrimidine-4,6-diamine has a molecular weight of 265.32 g/mol, XLogP of 2.05, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(cyclobutylmethyl)-6-N-ethyl-4-N-methyl-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 80824410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).