6-N-methyl-5-nitro-4-N-(1-propylpiperidin-4-yl)pyrimidine-4,6-diamine

C13H22N6O2 — CID 112726555

IUPAC6-N-methyl-5-nitro-4-N-(1-propylpiperidin-4-yl)pyrimidine-4,6-diamine
SMILESCCCN1CCC(Nc2ncnc(NC)c2[N+](=O)[O-])CC1
InChIInChI=1S/C13H22N6O2/c1-3-6-18-7-4-10(5-8-18)17-13-11(19(20)21)12(14-2)15-9-16-13/h9-10H,3-8H2,1-2H3,(H2,14,15,16,17)
InChIKeyUINOPFMMWBSVAE-UHFFFAOYSA-N
MW294.36 g/mol
LogP1.71
Rot. Bonds6

About 6-N-methyl-5-nitro-4-N-(1-propylpiperidin-4-yl)pyrimidine-4,6-diamine

6-N-methyl-5-nitro-4-N-(1-propylpiperidin-4-yl)pyrimidine-4,6-diamine (PubChem CID 112726555) has the molecular formula C13H22N6O2 and a molecular weight of 294.36 g/mol. Its IUPAC name is 6-N-methyl-5-nitro-4-N-(1-propylpiperidin-4-yl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-methyl-5-nitro-4-N-(1-propylpiperidin-4-yl)pyrimidine-4,6-diamine
PubChem CID112726555
Molecular FormulaC13H22N6O2
Molecular Weight294.36 g/mol
Exact Mass294.18
IUPAC Name6-N-methyl-5-nitro-4-N-(1-propylpiperidin-4-yl)pyrimidine-4,6-diamine
SMILESCCCN1CCC(Nc2ncnc(NC)c2[N+](=O)[O-])CC1
InChIInChI=1S/C13H22N6O2/c1-3-6-18-7-4-10(5-8-18)17-13-11(19(20)21)12(14-2)15-9-16-13/h9-10H,3-8H2,1-2H3,(H2,14,15,16,17)
InChIKeyUINOPFMMWBSVAE-UHFFFAOYSA-N
XLogP1.71
TPSA96.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.36
LogP ≤ 51.71
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-methylpyrrolidin-3-yl)-5-nitropyrimidine-4,6-diamine
CID 80803697
4-N-cyclohexyl-6-N-methyl-5-nitropyrimidine-4,6-diamine
CID 23486868
6-N-methyl-5-propan-2-yl-4-N-(1-propylpiperidin-4-yl)pyrimidine-4,6-diamine
CID 80783092
4-N-[(1-ethylpiperidin-4-yl)methyl]-6-N-methyl-5-nitropyrimidine-4,6-diamine
CID 78955385
4-N-cycloheptyl-5-nitro-6-N-(2-piperidin-1-ylethyl)pyrimidine-4,6-diamine
CID 22526142
4-N-cyclopentyl-5-nitro-6-N-propylpyrimidine-4,6-diamine
CID 23487432
N-(3-methyl-5-nitroimidazol-4-yl)-1-propylpiperidin-4-amine
CID 18095690
6-N-methyl-5-nitro-4-N-(oxolan-3-yl)pyrimidine-4,6-diamine
CID 80853472
6-N-methyl-5-nitro-4-N-(thian-3-yl)pyrimidine-4,6-diamine
CID 113249982
4-N-cycloheptyl-6-N-(2-morpholin-4-ylethyl)-5-nitropyrimidine-4,6-diamine
CID 22538765
5-nitro-N-(1-propylpiperidin-4-yl)pyridin-2-amine
CID 60667091
[2-[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]cyclohexyl]methanol
CID 106368292

Frequently Asked Questions

What is the IUPAC name of 6-N-methyl-5-nitro-4-N-(1-propylpiperidin-4-yl)pyrimidine-4,6-diamine?
The IUPAC name of 6-N-methyl-5-nitro-4-N-(1-propylpiperidin-4-yl)pyrimidine-4,6-diamine (CID 112726555) is 6-N-methyl-5-nitro-4-N-(1-propylpiperidin-4-yl)pyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-methyl-5-nitro-4-N-(1-propylpiperidin-4-yl)pyrimidine-4,6-diamine?
The canonical SMILES for 6-N-methyl-5-nitro-4-N-(1-propylpiperidin-4-yl)pyrimidine-4,6-diamine is CCCN1CCC(Nc2ncnc(NC)c2[N+](=O)[O-])CC1.
What is the InChIKey of 6-N-methyl-5-nitro-4-N-(1-propylpiperidin-4-yl)pyrimidine-4,6-diamine?
The InChIKey is UINOPFMMWBSVAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N6O2/c1-3-6-18-7-4-10(5-8-18)17-13-11(19(20)21)12(14-2)15-9-16-13/h9-10H,3-8H2,1-2H3,(H2,14,15,16,17).
What are the key properties of 6-N-methyl-5-nitro-4-N-(1-propylpiperidin-4-yl)pyrimidine-4,6-diamine?
6-N-methyl-5-nitro-4-N-(1-propylpiperidin-4-yl)pyrimidine-4,6-diamine has a molecular weight of 294.36 g/mol, XLogP of 1.71, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-methyl-5-nitro-4-N-(1-propylpiperidin-4-yl)pyrimidine-4,6-diamine is sourced from PubChem (CID 112726555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).