6-N-methyl-4-N-(1-methylpyrrolidin-3-yl)-5-nitropyrimidine-4,6-diamine

C10H16N6O2 — CID 80803697

IUPAC6-N-methyl-4-N-(1-methylpyrrolidin-3-yl)-5-nitropyrimidine-4,6-diamine
SMILESCNc1ncnc(NC2CCN(C)C2)c1[N+](=O)[O-]
InChIInChI=1S/C10H16N6O2/c1-11-9-8(16(17)18)10(13-6-12-9)14-7-3-4-15(2)5-7/h6-7H,3-5H2,1-2H3,(H2,11,12,13,14)
InChIKeySVKTVXLPHXINSO-UHFFFAOYSA-N
MW252.28 g/mol
LogP0.54
Rot. Bonds4

About 6-N-methyl-4-N-(1-methylpyrrolidin-3-yl)-5-nitropyrimidine-4,6-diamine

6-N-methyl-4-N-(1-methylpyrrolidin-3-yl)-5-nitropyrimidine-4,6-diamine (PubChem CID 80803697) has the molecular formula C10H16N6O2 and a molecular weight of 252.28 g/mol. Its IUPAC name is 6-N-methyl-4-N-(1-methylpyrrolidin-3-yl)-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-methyl-4-N-(1-methylpyrrolidin-3-yl)-5-nitropyrimidine-4,6-diamine
PubChem CID80803697
Molecular FormulaC10H16N6O2
Molecular Weight252.28 g/mol
Exact Mass252.13
IUPAC Name6-N-methyl-4-N-(1-methylpyrrolidin-3-yl)-5-nitropyrimidine-4,6-diamine
SMILESCNc1ncnc(NC2CCN(C)C2)c1[N+](=O)[O-]
InChIInChI=1S/C10H16N6O2/c1-11-9-8(16(17)18)10(13-6-12-9)14-7-3-4-15(2)5-7/h6-7H,3-5H2,1-2H3,(H2,11,12,13,14)
InChIKeySVKTVXLPHXINSO-UHFFFAOYSA-N
XLogP0.54
TPSA96.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.28
LogP ≤ 50.54
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-5-nitro-4-N-(1-propylpiperidin-4-yl)pyrimidine-4,6-diamine
CID 112726555
4-N-cyclohexyl-6-N-methyl-5-nitropyrimidine-4,6-diamine
CID 23486868
6-N,5-dimethyl-4-N-(1-methylpyrrolidin-3-yl)pyrimidine-4,6-diamine
CID 80803944
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-(2,3-dimethylcyclohexyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine
CID 112726494
5-[[6-(ethylamino)-5-nitropyrimidin-4-yl]amino]-1-methylpiperidin-2-one
CID 80826875
4-N-[(1-ethylpiperidin-4-yl)methyl]-6-N-methyl-5-nitropyrimidine-4,6-diamine
CID 78955385
[2-[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]cyclohexyl]methanol
CID 106368292
[1-[6-(methylamino)-5-nitropyrimidin-4-yl]piperidin-3-yl]methanol
CID 112726492
2-methyl-4-[(1-methylpyrrolidin-3-yl)amino]phthalazin-1-one
CID 118928691
4-N-cycloheptyl-5-nitro-6-N-(2-piperidin-1-ylethyl)pyrimidine-4,6-diamine
CID 22526142

Frequently Asked Questions

What is the IUPAC name of 6-N-methyl-4-N-(1-methylpyrrolidin-3-yl)-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 6-N-methyl-4-N-(1-methylpyrrolidin-3-yl)-5-nitropyrimidine-4,6-diamine (CID 80803697) is 6-N-methyl-4-N-(1-methylpyrrolidin-3-yl)-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-methyl-4-N-(1-methylpyrrolidin-3-yl)-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 6-N-methyl-4-N-(1-methylpyrrolidin-3-yl)-5-nitropyrimidine-4,6-diamine is CNc1ncnc(NC2CCN(C)C2)c1[N+](=O)[O-].
What is the InChIKey of 6-N-methyl-4-N-(1-methylpyrrolidin-3-yl)-5-nitropyrimidine-4,6-diamine?
The InChIKey is SVKTVXLPHXINSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N6O2/c1-11-9-8(16(17)18)10(13-6-12-9)14-7-3-4-15(2)5-7/h6-7H,3-5H2,1-2H3,(H2,11,12,13,14).
What are the key properties of 6-N-methyl-4-N-(1-methylpyrrolidin-3-yl)-5-nitropyrimidine-4,6-diamine?
6-N-methyl-4-N-(1-methylpyrrolidin-3-yl)-5-nitropyrimidine-4,6-diamine has a molecular weight of 252.28 g/mol, XLogP of 0.54, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-methyl-4-N-(1-methylpyrrolidin-3-yl)-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 80803697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).