6-N-(3-morpholin-4-ylpropyl)-5-nitro-4-N-prop-2-enylpyrimidine-4,6-diamine

C14H22N6O3 — CID 23487909

IUPAC6-N-(3-morpholin-4-ylpropyl)-5-nitro-4-N-prop-2-enylpyrimidine-4,6-diamine
SMILESC=CCNc1ncnc(NCCCN2CCOCC2)c1[N+](=O)[O-]
InChIInChI=1S/C14H22N6O3/c1-2-4-15-13-12(20(21)22)14(18-11-17-13)16-5-3-6-19-7-9-23-10-8-19/h2,11H,1,3-10H2,(H2,15,16,17,18)
InChIKeyQRAVYLSIFRKHGB-UHFFFAOYSA-N
MW322.37 g/mol
LogP1.12
Rot. Bonds9

About 6-N-(3-morpholin-4-ylpropyl)-5-nitro-4-N-prop-2-enylpyrimidine-4,6-diamine

6-N-(3-morpholin-4-ylpropyl)-5-nitro-4-N-prop-2-enylpyrimidine-4,6-diamine (PubChem CID 23487909) has the molecular formula C14H22N6O3 and a molecular weight of 322.37 g/mol. Its IUPAC name is 6-N-(3-morpholin-4-ylpropyl)-5-nitro-4-N-prop-2-enylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-(3-morpholin-4-ylpropyl)-5-nitro-4-N-prop-2-enylpyrimidine-4,6-diamine
PubChem CID23487909
Molecular FormulaC14H22N6O3
Molecular Weight322.37 g/mol
Exact Mass322.18
IUPAC Name6-N-(3-morpholin-4-ylpropyl)-5-nitro-4-N-prop-2-enylpyrimidine-4,6-diamine
SMILESC=CCNc1ncnc(NCCCN2CCOCC2)c1[N+](=O)[O-]
InChIInChI=1S/C14H22N6O3/c1-2-4-15-13-12(20(21)22)14(18-11-17-13)16-5-3-6-19-7-9-23-10-8-19/h2,11H,1,3-10H2,(H2,15,16,17,18)
InChIKeyQRAVYLSIFRKHGB-UHFFFAOYSA-N
XLogP1.12
TPSA105.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-(3-methoxypropyl)-4-N-(2-morpholin-4-ylethyl)-5-nitropyrimidine-4,6-diamine
CID 22526593
6-N-butyl-5-nitro-4-N-prop-2-enylpyrimidine-4,6-diamine
CID 23486666
6-(4-methylpiperidin-1-yl)-N-(3-morpholin-4-ylpropyl)-5-nitropyrimidin-4-amine
CID 23492249
4-N-(3-chlorophenyl)-6-N-(3-morpholin-4-ylpropyl)-5-nitropyrimidine-4,6-diamine
CID 22526205
4-N-(2-morpholin-4-ylethyl)-5-nitropyrimidine-4,6-diamine
CID 2959291
6-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-morpholin-4-ylpropyl)-5-nitropyrimidin-4-amine
CID 22526197
6-(2-tert-butylhydrazinyl)-N-(2-morpholin-4-ylethyl)-5-nitropyrimidin-4-amine
CID 22537557
N,N-diethyl-4-[[6-(3-morpholin-4-ylpropylamino)-5-nitropyrimidin-4-yl]amino]benzenesulfonamide
CID 22526179
4-N-cycloheptyl-6-N-(2-morpholin-4-ylethyl)-5-nitropyrimidine-4,6-diamine
CID 22538765
4-N-[(4-chlorophenyl)methyl]-6-N-(2-morpholin-4-ylethyl)-5-nitropyrimidine-4,6-diamine
CID 22534952
4-N-(4-fluorophenyl)-6-N-(2-morpholin-4-ylethyl)-5-nitropyrimidine-4,6-diamine
CID 22533352
N-(2-morpholin-4-ylethyl)-5-nitro-6-[2-(4-nitrophenyl)hydrazinyl]pyrimidin-4-amine
CID 22526884

Frequently Asked Questions

What is the IUPAC name of 6-N-(3-morpholin-4-ylpropyl)-5-nitro-4-N-prop-2-enylpyrimidine-4,6-diamine?
The IUPAC name of 6-N-(3-morpholin-4-ylpropyl)-5-nitro-4-N-prop-2-enylpyrimidine-4,6-diamine (CID 23487909) is 6-N-(3-morpholin-4-ylpropyl)-5-nitro-4-N-prop-2-enylpyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-(3-morpholin-4-ylpropyl)-5-nitro-4-N-prop-2-enylpyrimidine-4,6-diamine?
The canonical SMILES for 6-N-(3-morpholin-4-ylpropyl)-5-nitro-4-N-prop-2-enylpyrimidine-4,6-diamine is C=CCNc1ncnc(NCCCN2CCOCC2)c1[N+](=O)[O-].
What is the InChIKey of 6-N-(3-morpholin-4-ylpropyl)-5-nitro-4-N-prop-2-enylpyrimidine-4,6-diamine?
The InChIKey is QRAVYLSIFRKHGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N6O3/c1-2-4-15-13-12(20(21)22)14(18-11-17-13)16-5-3-6-19-7-9-23-10-8-19/h2,11H,1,3-10H2,(H2,15,16,17,18).
What are the key properties of 6-N-(3-morpholin-4-ylpropyl)-5-nitro-4-N-prop-2-enylpyrimidine-4,6-diamine?
6-N-(3-morpholin-4-ylpropyl)-5-nitro-4-N-prop-2-enylpyrimidine-4,6-diamine has a molecular weight of 322.37 g/mol, XLogP of 1.12, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(3-morpholin-4-ylpropyl)-5-nitro-4-N-prop-2-enylpyrimidine-4,6-diamine is sourced from PubChem (CID 23487909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).