4-N-[[1-(dimethylamino)cyclobutyl]methyl]-6-N-methyl-5-nitropyrimidine-4,6-diamine

C12H20N6O2 — CID 105420900

IUPAC4-N-[[1-(dimethylamino)cyclobutyl]methyl]-6-N-methyl-5-nitropyrimidine-4,6-diamine
SMILESCNc1ncnc(NCC2(N(C)C)CCC2)c1[N+](=O)[O-]
InChIInChI=1S/C12H20N6O2/c1-13-10-9(18(19)20)11(16-8-15-10)14-7-12(17(2)3)5-4-6-12/h8H,4-7H2,1-3H3,(H2,13,14,15,16)
InChIKeyBNYXKEZKMSVQRA-UHFFFAOYSA-N
MW280.33 g/mol
LogP1.32
Rot. Bonds6

About 4-N-[[1-(dimethylamino)cyclobutyl]methyl]-6-N-methyl-5-nitropyrimidine-4,6-diamine

4-N-[[1-(dimethylamino)cyclobutyl]methyl]-6-N-methyl-5-nitropyrimidine-4,6-diamine (PubChem CID 105420900) has the molecular formula C12H20N6O2 and a molecular weight of 280.33 g/mol. Its IUPAC name is 4-N-[[1-(dimethylamino)cyclobutyl]methyl]-6-N-methyl-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-[[1-(dimethylamino)cyclobutyl]methyl]-6-N-methyl-5-nitropyrimidine-4,6-diamine
PubChem CID105420900
Molecular FormulaC12H20N6O2
Molecular Weight280.33 g/mol
Exact Mass280.16
IUPAC Name4-N-[[1-(dimethylamino)cyclobutyl]methyl]-6-N-methyl-5-nitropyrimidine-4,6-diamine
SMILESCNc1ncnc(NCC2(N(C)C)CCC2)c1[N+](=O)[O-]
InChIInChI=1S/C12H20N6O2/c1-13-10-9(18(19)20)11(16-8-15-10)14-7-12(17(2)3)5-4-6-12/h8H,4-7H2,1-3H3,(H2,13,14,15,16)
InChIKeyBNYXKEZKMSVQRA-UHFFFAOYSA-N
XLogP1.32
TPSA96.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

6-N-methyl-4-N-[(1-methylsulfanylcyclobutyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 107268707
1-[[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]methyl]cycloheptan-1-ol
CID 78992994
4-N-[2-(dimethylamino)ethyl]-6-N-methyl-5-nitropyrimidine-4,6-diamine
CID 113221961
N-[[1-(dimethylamino)cyclobutyl]methyl]-3-methyl-5-nitropyridin-2-amine
CID 105418908
3-methyl-1-[[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]methyl]cyclohexan-1-ol
CID 78955390
N,N-dimethyl-2-[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]ethanesulfonamide
CID 106343456
2-methyl-1-[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]propan-2-ol
CID 78954837
4-chloro-6-[[1-(dimethylamino)cyclobutyl]methylamino]pyrimidine-5-carbaldehyde
CID 105419815
N-[[1-(dimethylamino)cyclobutyl]methyl]-5-nitropyridin-2-amine
CID 105418887
N-[[1-(dimethylamino)cyclobutyl]methyl]-1-methyl-4-nitro-3-propylpyrazol-5-amine
CID 105419128
4-N-cyclohexyl-6-N-methyl-5-nitropyrimidine-4,6-diamine
CID 23486868
4-[[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]methyl]cyclohexan-1-ol
CID 106138620

Frequently Asked Questions

What is the IUPAC name of 4-N-[[1-(dimethylamino)cyclobutyl]methyl]-6-N-methyl-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 4-N-[[1-(dimethylamino)cyclobutyl]methyl]-6-N-methyl-5-nitropyrimidine-4,6-diamine (CID 105420900) is 4-N-[[1-(dimethylamino)cyclobutyl]methyl]-6-N-methyl-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-[[1-(dimethylamino)cyclobutyl]methyl]-6-N-methyl-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 4-N-[[1-(dimethylamino)cyclobutyl]methyl]-6-N-methyl-5-nitropyrimidine-4,6-diamine is CNc1ncnc(NCC2(N(C)C)CCC2)c1[N+](=O)[O-].
What is the InChIKey of 4-N-[[1-(dimethylamino)cyclobutyl]methyl]-6-N-methyl-5-nitropyrimidine-4,6-diamine?
The InChIKey is BNYXKEZKMSVQRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N6O2/c1-13-10-9(18(19)20)11(16-8-15-10)14-7-12(17(2)3)5-4-6-12/h8H,4-7H2,1-3H3,(H2,13,14,15,16).
What are the key properties of 4-N-[[1-(dimethylamino)cyclobutyl]methyl]-6-N-methyl-5-nitropyrimidine-4,6-diamine?
4-N-[[1-(dimethylamino)cyclobutyl]methyl]-6-N-methyl-5-nitropyrimidine-4,6-diamine has a molecular weight of 280.33 g/mol, XLogP of 1.32, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[[1-(dimethylamino)cyclobutyl]methyl]-6-N-methyl-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 105420900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).