4-N-(cyclopropylmethyl)-4-N-methyl-5-nitropyrimidine-4,6-diamine

C9H13N5O2 — CID 80797881

IUPAC4-N-(cyclopropylmethyl)-4-N-methyl-5-nitropyrimidine-4,6-diamine
SMILESCN(CC1CC1)c1ncnc(N)c1[N+](=O)[O-]
InChIInChI=1S/C9H13N5O2/c1-13(4-6-2-3-6)9-7(14(15)16)8(10)11-5-12-9/h5-6H,2-4H2,1H3,(H2,10,11,12)
InChIKeyZTHMKQZAZTZEML-UHFFFAOYSA-N
MW223.24 g/mol
LogP0.81
Rot. Bonds4

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

4-N-(cyclopropylmethyl)-4-N-methyl-5-nitropyrimidine-4,6-diamine (PubChem CID 80797881) has the molecular formula C9H13N5O2 and a molecular weight of 223.24 g/mol. Its IUPAC name is 4-N-(cyclopropylmethyl)-4-N-methyl-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(cyclopropylmethyl)-4-N-methyl-5-nitropyrimidine-4,6-diamine
PubChem CID80797881
Molecular FormulaC9H13N5O2
Molecular Weight223.24 g/mol
Exact Mass223.11
IUPAC Name4-N-(cyclopropylmethyl)-4-N-methyl-5-nitropyrimidine-4,6-diamine
SMILESCN(CC1CC1)c1ncnc(N)c1[N+](=O)[O-]
InChIInChI=1S/C9H13N5O2/c1-13(4-6-2-3-6)9-7(14(15)16)8(10)11-5-12-9/h5-6H,2-4H2,1H3,(H2,10,11,12)
InChIKeyZTHMKQZAZTZEML-UHFFFAOYSA-N
XLogP0.81
TPSA98.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.24
LogP ≤ 50.81
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

4-N-methyl-4-N-[(2-methylcyclopropyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 80839205
N-(cyclopropylmethyl)-6-hydrazinyl-N-methyl-5-nitropyrimidin-4-amine
CID 80899454
2-[(6-amino-5-nitropyrimidin-4-yl)-methylamino]ethanol
CID 51045406
1-[(6-amino-5-nitropyrimidin-4-yl)-methylamino]propan-2-ol
CID 80826749
4-N-methyl-5-nitro-4-N-(2,2,2-trifluoroethyl)pyrimidine-4,6-diamine
CID 80791146
4-N-(cyclobutylmethyl)-6-N-ethyl-4-N-methyl-5-nitropyrimidine-4,6-diamine
CID 80824410
6-hydrazinyl-N-methyl-N-[(1-methylpiperidin-4-yl)methyl]-5-nitropyrimidin-4-amine
CID 80906337
1-[[(6-amino-5-nitropyrimidin-4-yl)-methylamino]methyl]cyclopentan-1-ol
CID 114953991
4-N-(cyclohexylmethyl)-4-N,5-dimethylpyrimidine-4,6-diamine
CID 80799110
2-[(6-amino-5-nitropyrimidin-4-yl)-methylamino]-N,N-diethylacetamide
CID 80808538
4-N-(1-ethylpiperidin-4-yl)-4-N-methyl-5-nitropyrimidine-4,6-diamine
CID 80821259
4-N,5-dimethyl-4-N-(oxan-4-ylmethyl)pyrimidine-4,6-diamine
CID 80845882

Frequently Asked Questions

What is the IUPAC name of 4-N-(cyclopropylmethyl)-4-N-methyl-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 4-N-(cyclopropylmethyl)-4-N-methyl-5-nitropyrimidine-4,6-diamine (CID 80797881) is 4-N-(cyclopropylmethyl)-4-N-methyl-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(cyclopropylmethyl)-4-N-methyl-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(cyclopropylmethyl)-4-N-methyl-5-nitropyrimidine-4,6-diamine is CN(CC1CC1)c1ncnc(N)c1[N+](=O)[O-].
What is the InChIKey of 4-N-(cyclopropylmethyl)-4-N-methyl-5-nitropyrimidine-4,6-diamine?
The InChIKey is ZTHMKQZAZTZEML-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N5O2/c1-13(4-6-2-3-6)9-7(14(15)16)8(10)11-5-12-9/h5-6H,2-4H2,1H3,(H2,10,11,12).
What are the key properties of 4-N-(cyclopropylmethyl)-4-N-methyl-5-nitropyrimidine-4,6-diamine?
4-N-(cyclopropylmethyl)-4-N-methyl-5-nitropyrimidine-4,6-diamine has a molecular weight of 223.24 g/mol, XLogP of 0.81, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(cyclopropylmethyl)-4-N-methyl-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 80797881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).