N-(6-methoxy-5-nitropyrimidin-4-yl)-N'-methyl-N'-propan-2-ylpropane-1,3-diamine

C12H21N5O3 — CID 106048476

IUPACN-(6-methoxy-5-nitropyrimidin-4-yl)-N'-methyl-N'-propan-2-ylpropane-1,3-diamine
SMILESCOc1ncnc(NCCCN(C)C(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C12H21N5O3/c1-9(2)16(3)7-5-6-13-11-10(17(18)19)12(20-4)15-8-14-11/h8-9H,5-7H2,1-4H3,(H,13,14,15)
InChIKeyYBNSIBPUAISTSH-UHFFFAOYSA-N
MW283.33 g/mol
LogP1.54
Rot. Bonds8

About N-(6-methoxy-5-nitropyrimidin-4-yl)-N'-methyl-N'-propan-2-ylpropane-1,3-diamine

N-(6-methoxy-5-nitropyrimidin-4-yl)-N'-methyl-N'-propan-2-ylpropane-1,3-diamine (PubChem CID 106048476) has the molecular formula C12H21N5O3 and a molecular weight of 283.33 g/mol. Its IUPAC name is N-(6-methoxy-5-nitropyrimidin-4-yl)-N'-methyl-N'-propan-2-ylpropane-1,3-diamine.

Molecular Properties

Compound NameN-(6-methoxy-5-nitropyrimidin-4-yl)-N'-methyl-N'-propan-2-ylpropane-1,3-diamine
PubChem CID106048476
Molecular FormulaC12H21N5O3
Molecular Weight283.33 g/mol
Exact Mass283.16
IUPAC NameN-(6-methoxy-5-nitropyrimidin-4-yl)-N'-methyl-N'-propan-2-ylpropane-1,3-diamine
SMILESCOc1ncnc(NCCCN(C)C(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C12H21N5O3/c1-9(2)16(3)7-5-6-13-11-10(17(18)19)12(20-4)15-8-14-11/h8-9H,5-7H2,1-4H3,(H,13,14,15)
InChIKeyYBNSIBPUAISTSH-UHFFFAOYSA-N
XLogP1.54
TPSA93.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-N-ethyl-4-N-[3-[methyl(propan-2-yl)amino]propyl]-5-nitropyrimidine-4,6-diamine
CID 106042282
6-methoxy-N-(3-methyl-2-propan-2-ylbutyl)-5-nitropyrimidin-4-amine
CID 102914130
tert-butyl N-[3-[(6-methoxy-5-nitropyrimidin-4-yl)amino]propyl]carbamate
CID 104933036
1-[(6-methoxy-5-nitropyrimidin-4-yl)amino]butan-2-ol
CID 113492280
4-N-[3-(dimethylamino)propyl]-5-nitropyrimidine-4,6-diamine
CID 2960753
N-(2-methoxyethyl)-6-(2-methylpropoxy)-5-nitropyrimidin-4-amine
CID 82454625
6-(2-methoxyethoxy)-5-nitro-N-pentylpyrimidin-4-amine
CID 82455140
6-(2-methoxyethoxy)-N-(3-methylbutyl)-5-nitropyrimidin-4-amine
CID 82455146
1-[(6-methoxy-5-nitropyrimidin-4-yl)amino]-4,4-dimethylpentan-2-ol
CID 107153150
6-methoxy-5-nitro-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]pyrimidin-4-amine
CID 107489618
3-[(6-methoxy-5-nitropyrimidin-4-yl)amino]-2,2-dimethylpropanoic acid
CID 113307924
6-N-ethyl-5-methyl-4-N-[3-[methyl(propan-2-yl)amino]propyl]pyrimidine-4,6-diamine
CID 106042300

Frequently Asked Questions

What is the IUPAC name of N-(6-methoxy-5-nitropyrimidin-4-yl)-N'-methyl-N'-propan-2-ylpropane-1,3-diamine?
The IUPAC name of N-(6-methoxy-5-nitropyrimidin-4-yl)-N'-methyl-N'-propan-2-ylpropane-1,3-diamine (CID 106048476) is N-(6-methoxy-5-nitropyrimidin-4-yl)-N'-methyl-N'-propan-2-ylpropane-1,3-diamine.
What is the SMILES notation for N-(6-methoxy-5-nitropyrimidin-4-yl)-N'-methyl-N'-propan-2-ylpropane-1,3-diamine?
The canonical SMILES for N-(6-methoxy-5-nitropyrimidin-4-yl)-N'-methyl-N'-propan-2-ylpropane-1,3-diamine is COc1ncnc(NCCCN(C)C(C)C)c1[N+](=O)[O-].
What is the InChIKey of N-(6-methoxy-5-nitropyrimidin-4-yl)-N'-methyl-N'-propan-2-ylpropane-1,3-diamine?
The InChIKey is YBNSIBPUAISTSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O3/c1-9(2)16(3)7-5-6-13-11-10(17(18)19)12(20-4)15-8-14-11/h8-9H,5-7H2,1-4H3,(H,13,14,15).
What are the key properties of N-(6-methoxy-5-nitropyrimidin-4-yl)-N'-methyl-N'-propan-2-ylpropane-1,3-diamine?
N-(6-methoxy-5-nitropyrimidin-4-yl)-N'-methyl-N'-propan-2-ylpropane-1,3-diamine has a molecular weight of 283.33 g/mol, XLogP of 1.54, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-methoxy-5-nitropyrimidin-4-yl)-N'-methyl-N'-propan-2-ylpropane-1,3-diamine is sourced from PubChem (CID 106048476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).