4-N-[(1-methylpyrrolidin-2-yl)methyl]-5-nitropyrimidine-4,6-diamine

C10H16N6O2 — CID 106029026

IUPAC4-N-[(1-methylpyrrolidin-2-yl)methyl]-5-nitropyrimidine-4,6-diamine
SMILESCN1CCCC1CNc1ncnc(N)c1[N+](=O)[O-]
InChIInChI=1S/C10H16N6O2/c1-15-4-2-3-7(15)5-12-10-8(16(17)18)9(11)13-6-14-10/h6-7H,2-5H2,1H3,(H3,11,12,13,14)
InChIKeyCLXCMRKSKSXQKC-UHFFFAOYSA-N
MW252.28 g/mol
LogP0.47
Rot. Bonds4

About 4-N-[(1-methylpyrrolidin-2-yl)methyl]-5-nitropyrimidine-4,6-diamine

4-N-[(1-methylpyrrolidin-2-yl)methyl]-5-nitropyrimidine-4,6-diamine (PubChem CID 106029026) has the molecular formula C10H16N6O2 and a molecular weight of 252.28 g/mol. Its IUPAC name is 4-N-[(1-methylpyrrolidin-2-yl)methyl]-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-[(1-methylpyrrolidin-2-yl)methyl]-5-nitropyrimidine-4,6-diamine
PubChem CID106029026
Molecular FormulaC10H16N6O2
Molecular Weight252.28 g/mol
Exact Mass252.13
IUPAC Name4-N-[(1-methylpyrrolidin-2-yl)methyl]-5-nitropyrimidine-4,6-diamine
SMILESCN1CCCC1CNc1ncnc(N)c1[N+](=O)[O-]
InChIInChI=1S/C10H16N6O2/c1-15-4-2-3-7(15)5-12-10-8(16(17)18)9(11)13-6-14-10/h6-7H,2-5H2,1H3,(H3,11,12,13,14)
InChIKeyCLXCMRKSKSXQKC-UHFFFAOYSA-N
XLogP0.47
TPSA110.21 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 ≤ 50.47
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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Frequently Asked Questions

What is the IUPAC name of 4-N-[(1-methylpyrrolidin-2-yl)methyl]-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 4-N-[(1-methylpyrrolidin-2-yl)methyl]-5-nitropyrimidine-4,6-diamine (CID 106029026) is 4-N-[(1-methylpyrrolidin-2-yl)methyl]-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-[(1-methylpyrrolidin-2-yl)methyl]-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 4-N-[(1-methylpyrrolidin-2-yl)methyl]-5-nitropyrimidine-4,6-diamine is CN1CCCC1CNc1ncnc(N)c1[N+](=O)[O-].
What is the InChIKey of 4-N-[(1-methylpyrrolidin-2-yl)methyl]-5-nitropyrimidine-4,6-diamine?
The InChIKey is CLXCMRKSKSXQKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N6O2/c1-15-4-2-3-7(15)5-12-10-8(16(17)18)9(11)13-6-14-10/h6-7H,2-5H2,1H3,(H3,11,12,13,14).
What are the key properties of 4-N-[(1-methylpyrrolidin-2-yl)methyl]-5-nitropyrimidine-4,6-diamine?
4-N-[(1-methylpyrrolidin-2-yl)methyl]-5-nitropyrimidine-4,6-diamine has a molecular weight of 252.28 g/mol, XLogP of 0.47, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(1-methylpyrrolidin-2-yl)methyl]-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 106029026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).