4-N-(1-methoxypropan-2-yl)-4-N,6-N-dimethyl-5-nitropyrimidine-4,6-diamine

C10H17N5O3 — CID 78958736

IUPAC4-N-(1-methoxypropan-2-yl)-4-N,6-N-dimethyl-5-nitropyrimidine-4,6-diamine
SMILESCNc1ncnc(N(C)C(C)COC)c1[N+](=O)[O-]
InChIInChI=1S/C10H17N5O3/c1-7(5-18-4)14(3)10-8(15(16)17)9(11-2)12-6-13-10/h6-7H,5H2,1-4H3,(H,11,12,13)
InChIKeyHEHRCDGQQPIOLH-UHFFFAOYSA-N
MW255.28 g/mol
LogP0.90
Rot. Bonds6

About 4-N-(1-methoxypropan-2-yl)-4-N,6-N-dimethyl-5-nitropyrimidine-4,6-diamine

4-N-(1-methoxypropan-2-yl)-4-N,6-N-dimethyl-5-nitropyrimidine-4,6-diamine (PubChem CID 78958736) has the molecular formula C10H17N5O3 and a molecular weight of 255.28 g/mol. Its IUPAC name is 4-N-(1-methoxypropan-2-yl)-4-N,6-N-dimethyl-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(1-methoxypropan-2-yl)-4-N,6-N-dimethyl-5-nitropyrimidine-4,6-diamine
PubChem CID78958736
Molecular FormulaC10H17N5O3
Molecular Weight255.28 g/mol
Exact Mass255.13
IUPAC Name4-N-(1-methoxypropan-2-yl)-4-N,6-N-dimethyl-5-nitropyrimidine-4,6-diamine
SMILESCNc1ncnc(N(C)C(C)COC)c1[N+](=O)[O-]
InChIInChI=1S/C10H17N5O3/c1-7(5-18-4)14(3)10-8(15(16)17)9(11-2)12-6-13-10/h6-7H,5H2,1-4H3,(H,11,12,13)
InChIKeyHEHRCDGQQPIOLH-UHFFFAOYSA-N
XLogP0.90
TPSA93.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.28
LogP ≤ 50.90
H-Bond Donors ≤ 51
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-hydrazinyl-N-(1-methoxypropan-2-yl)-N-methyl-5-nitropyrimidin-4-amine
CID 80896203
4-N,6-N-dimethyl-4-N-(4-methylpentan-2-yl)-5-nitropyrimidine-4,6-diamine
CID 78958767
4-N,6-N-dimethyl-4-N-(4-methylsulfanylbutan-2-yl)-5-nitropyrimidine-4,6-diamine
CID 115744805
6-N-methyl-5-nitro-4-N-propan-2-yl-4-N-propylpyrimidine-4,6-diamine
CID 80776075
6-N-methyl-4-N-(2-methylpropyl)-5-nitro-4-N-propan-2-ylpyrimidine-4,6-diamine
CID 80820646
4-N-butyl-6-N-(1-methoxypropan-2-yl)-4-N-methyl-5-nitropyrimidine-4,6-diamine
CID 23491846
6-(2-methoxyethoxy)-N-methyl-5-nitropyrimidin-4-amine
CID 80860362
6-N,5-diethyl-4-N-(1-methoxypropan-2-yl)-4-N-methylpyrimidine-4,6-diamine
CID 80809383
4-N-cyclohexyl-4-N,6-N-dimethyl-5-nitropyrimidine-4,6-diamine
CID 112726456
2-[[6-(methylamino)-5-nitropyrimidin-4-yl]-propan-2-ylamino]acetamide
CID 80806061
N-methyl-6-(3-methylbutoxy)-5-nitropyrimidin-4-amine
CID 80858601
4-N,6-N-dimethyl-4-N-(4-methylcyclohexyl)-5-nitropyrimidine-4,6-diamine
CID 112726545

Frequently Asked Questions

What is the IUPAC name of 4-N-(1-methoxypropan-2-yl)-4-N,6-N-dimethyl-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 4-N-(1-methoxypropan-2-yl)-4-N,6-N-dimethyl-5-nitropyrimidine-4,6-diamine (CID 78958736) is 4-N-(1-methoxypropan-2-yl)-4-N,6-N-dimethyl-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(1-methoxypropan-2-yl)-4-N,6-N-dimethyl-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(1-methoxypropan-2-yl)-4-N,6-N-dimethyl-5-nitropyrimidine-4,6-diamine is CNc1ncnc(N(C)C(C)COC)c1[N+](=O)[O-].
What is the InChIKey of 4-N-(1-methoxypropan-2-yl)-4-N,6-N-dimethyl-5-nitropyrimidine-4,6-diamine?
The InChIKey is HEHRCDGQQPIOLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N5O3/c1-7(5-18-4)14(3)10-8(15(16)17)9(11-2)12-6-13-10/h6-7H,5H2,1-4H3,(H,11,12,13).
What are the key properties of 4-N-(1-methoxypropan-2-yl)-4-N,6-N-dimethyl-5-nitropyrimidine-4,6-diamine?
4-N-(1-methoxypropan-2-yl)-4-N,6-N-dimethyl-5-nitropyrimidine-4,6-diamine has a molecular weight of 255.28 g/mol, XLogP of 0.90, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(1-methoxypropan-2-yl)-4-N,6-N-dimethyl-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 78958736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).