4,6-dimethoxy-N-(3-morpholin-4-ylpropyl)-5-nitropyrimidin-2-amine;ethane

C17H33N5O5 — CID 142192256

IUPAC4,6-dimethoxy-N-(3-morpholin-4-ylpropyl)-5-nitropyrimidin-2-amine;ethane
SMILESCC.CC.COc1nc(NCCCN2CCOCC2)nc(OC)c1[N+](=O)[O-]
InChIInChI=1S/C13H21N5O5.2C2H6/c1-21-11-10(18(19)20)12(22-2)16-13(15-11)14-4-3-5-17-6-8-23-9-7-17;2*1-2/h3-9H2,1-2H3,(H,14,15,16);2*1-2H3
InChIKeyICEACEOUFGZPGU-UHFFFAOYSA-N
MW387.48 g/mol
LogP2.59
Rot. Bonds8

About 4,6-dimethoxy-N-(3-morpholin-4-ylpropyl)-5-nitropyrimidin-2-amine;ethane

4,6-dimethoxy-N-(3-morpholin-4-ylpropyl)-5-nitropyrimidin-2-amine;ethane (PubChem CID 142192256) has the molecular formula C17H33N5O5 and a molecular weight of 387.48 g/mol. Its IUPAC name is 4,6-dimethoxy-N-(3-morpholin-4-ylpropyl)-5-nitropyrimidin-2-amine;ethane.

Molecular Properties

Compound Name4,6-dimethoxy-N-(3-morpholin-4-ylpropyl)-5-nitropyrimidin-2-amine;ethane
PubChem CID142192256
Molecular FormulaC17H33N5O5
Molecular Weight387.48 g/mol
Exact Mass387.25
IUPAC Name4,6-dimethoxy-N-(3-morpholin-4-ylpropyl)-5-nitropyrimidin-2-amine;ethane
SMILESCC.CC.COc1nc(NCCCN2CCOCC2)nc(OC)c1[N+](=O)[O-]
InChIInChI=1S/C13H21N5O5.2C2H6/c1-21-11-10(18(19)20)12(22-2)16-13(15-11)14-4-3-5-17-6-8-23-9-7-17;2*1-2/h3-9H2,1-2H3,(H,14,15,16);2*1-2H3
InChIKeyICEACEOUFGZPGU-UHFFFAOYSA-N
XLogP2.59
TPSA111.88 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

4,6-dimethoxy-5-N-methyl-2-N-(3-morpholin-4-ylpropyl)pyrimidine-2,5-diamine
CID 143380800
2-N-(3-morpholin-4-ylpropyl)-5-nitro-6-piperidin-1-ylpyrimidine-2,4-diamine
CID 3521136
3-methyl-N-(3-morpholin-4-ylpropyl)-2-nitroaniline
CID 102604967
6-chloro-N-(3-morpholin-4-ylpropyl)-4-nitropyridin-2-amine
CID 103888266
1-methyl-N-(3-morpholin-4-ylpropyl)-4-nitropyrazol-3-amine
CID 103079679
6-N-(3-methoxypropyl)-4-N-(2-morpholin-4-ylethyl)-5-nitropyrimidine-4,6-diamine
CID 22526593
azane;6-N-methyl-2-N-(3-morpholin-4-ylpropyl)-4-N-propyl-1,3,5-triazine-2,4,6-triamine
CID 91085436
methyl 4-[6-(3-morpholin-4-ylpropylamino)-5-nitropyrimidin-4-yl]oxybenzoate
CID 23483309
6-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-N-(2-morpholin-4-ylethyl)-5-nitropyrimidine-2,4-diamine
CID 7544645
6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-N-(2-morpholin-4-ylethyl)-5-nitropyrimidine-2,4-diamine
CID 7544655
6-N-(3-morpholin-4-ylpropyl)-5-nitro-4-N-prop-2-enylpyrimidine-4,6-diamine
CID 23487909
3-methoxy-2-nitro-N-[2-(1,4-oxazepan-4-yl)ethyl]aniline
CID 122142092

Frequently Asked Questions

What is the IUPAC name of 4,6-dimethoxy-N-(3-morpholin-4-ylpropyl)-5-nitropyrimidin-2-amine;ethane?
The IUPAC name of 4,6-dimethoxy-N-(3-morpholin-4-ylpropyl)-5-nitropyrimidin-2-amine;ethane (CID 142192256) is 4,6-dimethoxy-N-(3-morpholin-4-ylpropyl)-5-nitropyrimidin-2-amine;ethane.
What is the SMILES notation for 4,6-dimethoxy-N-(3-morpholin-4-ylpropyl)-5-nitropyrimidin-2-amine;ethane?
The canonical SMILES for 4,6-dimethoxy-N-(3-morpholin-4-ylpropyl)-5-nitropyrimidin-2-amine;ethane is CC.CC.COc1nc(NCCCN2CCOCC2)nc(OC)c1[N+](=O)[O-].
What is the InChIKey of 4,6-dimethoxy-N-(3-morpholin-4-ylpropyl)-5-nitropyrimidin-2-amine;ethane?
The InChIKey is ICEACEOUFGZPGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O5.2C2H6/c1-21-11-10(18(19)20)12(22-2)16-13(15-11)14-4-3-5-17-6-8-23-9-7-17;2*1-2/h3-9H2,1-2H3,(H,14,15,16);2*1-2H3.
What are the key properties of 4,6-dimethoxy-N-(3-morpholin-4-ylpropyl)-5-nitropyrimidin-2-amine;ethane?
4,6-dimethoxy-N-(3-morpholin-4-ylpropyl)-5-nitropyrimidin-2-amine;ethane has a molecular weight of 387.48 g/mol, XLogP of 2.59, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethoxy-N-(3-morpholin-4-ylpropyl)-5-nitropyrimidin-2-amine;ethane is sourced from PubChem (CID 142192256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).