6-[2-[2-hydroxyethyl-[3-(4-nitrophenyl)propyl]amino]ethylamino]-1,3-dimethylpyrimidine-2,4-dione

C19H27N5O5 — CID 4486

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IUPAC6-[2-[2-hydroxyethyl-[3-(4-nitrophenyl)propyl]amino]ethylamino]-1,3-dimethylpyrimidine-2,4-dione
SMILESCn1c(NCCN(CCO)CCCc2ccc([N+](=O)[O-])cc2)cc(=O)n(C)c1=O
InChIInChI=1S/C19H27N5O5/c1-21-17(14-18(26)22(2)19(21)27)20-9-11-23(12-13-25)10-3-4-15-5-7-16(8-6-15)24(28)29/h5-8,14,20,25H,3-4,9-13H2,1-2H3
InChIKeyOEBPANQZQGQPHF-UHFFFAOYSA-N
MW405.46 g/mol
LogP0.33
Rot. Bonds11

About 6-[2-[2-hydroxyethyl-[3-(4-nitrophenyl)propyl]amino]ethylamino]-1,3-dimethylpyrimidine-2,4-dione

6-[2-[2-hydroxyethyl-[3-(4-nitrophenyl)propyl]amino]ethylamino]-1,3-dimethylpyrimidine-2,4-dione (PubChem CID 4486) has the molecular formula C19H27N5O5 and a molecular weight of 405.46 g/mol. Its IUPAC name is 6-[2-[2-hydroxyethyl-[3-(4-nitrophenyl)propyl]amino]ethylamino]-1,3-dimethylpyrimidine-2,4-dione.

Molecular Properties

Compound Name6-[2-[2-hydroxyethyl-[3-(4-nitrophenyl)propyl]amino]ethylamino]-1,3-dimethylpyrimidine-2,4-dione
PubChem CID4486
Molecular FormulaC19H27N5O5
Molecular Weight405.46 g/mol
Exact Mass405.20
IUPAC Name6-[2-[2-hydroxyethyl-[3-(4-nitrophenyl)propyl]amino]ethylamino]-1,3-dimethylpyrimidine-2,4-dione
SMILESCn1c(NCCN(CCO)CCCc2ccc([N+](=O)[O-])cc2)cc(=O)n(C)c1=O
InChIInChI=1S/C19H27N5O5/c1-21-17(14-18(26)22(2)19(21)27)20-9-11-23(12-13-25)10-3-4-15-5-7-16(8-6-15)24(28)29/h5-8,14,20,25H,3-4,9-13H2,1-2H3
InChIKeyOEBPANQZQGQPHF-UHFFFAOYSA-N
XLogP0.33
TPSA122.64 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

Nifekalant Hydrochloride
CID 122188
1-(2-Hydroxyethyl)-6-(4-octylanilino)pyrimidine-2,4-dione
CID 512152
(E)-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)-3-(3-nitrophenyl)prop-2-enamide
CID 2525211
6-(4-Hexylanilino)-1-(2-hydroxyethyl)pyrimidine-2,4-dione
CID 512149
6-[(4-nitrophenyl)methylamino]-1H-pyrimidine-2,4-dione
CID 309798
1,3-Dimethyl-6-[4-[4-(4-nitrophenyl)butyl]piperazin-1-yl]pyrimidine-2,4-dione;hydrochloride
CID 20061115
1,3-Dimethyl-6-[4-[2-(4-nitrophenyl)ethyl]piperazin-1-yl]pyrimidine-2,4-dione;hydrochloride
CID 20061397
6-[2-[Ethyl-[3-(4-nitrophenyl)propyl]amino]ethylamino]-1,3-dimethylpyrimidine-2,4-dione;hydrochloride
CID 45263823
Cinnamamide, N-(2-hydroxyethyl)-4-nitro-, hydrate
CID 6435305
1,3-Dimethyl-6-[2-[3-(4-nitrophenyl)propylamino]ethylamino]pyrimidine-2,4-dione;oxalic acid
CID 44341052
N-ethylethanamine;6-hydroxy-5-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-(4-nitrophenyl)methyl]-1,3-dimethylpyrimidine-2,4-dione
CID 118708313
1,3-diethyl-4-hydroxy-N-[1-(4-nitrophenyl)ethyl]-6-oxo-2-sulfanylidenepyrimidine-5-carboxamide
CID 389029

Frequently Asked Questions

What is the IUPAC name of 6-[2-[2-hydroxyethyl-[3-(4-nitrophenyl)propyl]amino]ethylamino]-1,3-dimethylpyrimidine-2,4-dione?
The IUPAC name of 6-[2-[2-hydroxyethyl-[3-(4-nitrophenyl)propyl]amino]ethylamino]-1,3-dimethylpyrimidine-2,4-dione (CID 4486) is 6-[2-[2-hydroxyethyl-[3-(4-nitrophenyl)propyl]amino]ethylamino]-1,3-dimethylpyrimidine-2,4-dione.
What is the SMILES notation for 6-[2-[2-hydroxyethyl-[3-(4-nitrophenyl)propyl]amino]ethylamino]-1,3-dimethylpyrimidine-2,4-dione?
The canonical SMILES for 6-[2-[2-hydroxyethyl-[3-(4-nitrophenyl)propyl]amino]ethylamino]-1,3-dimethylpyrimidine-2,4-dione is Cn1c(NCCN(CCO)CCCc2ccc([N+](=O)[O-])cc2)cc(=O)n(C)c1=O.
What is the InChIKey of 6-[2-[2-hydroxyethyl-[3-(4-nitrophenyl)propyl]amino]ethylamino]-1,3-dimethylpyrimidine-2,4-dione?
The InChIKey is OEBPANQZQGQPHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O5/c1-21-17(14-18(26)22(2)19(21)27)20-9-11-23(12-13-25)10-3-4-15-5-7-16(8-6-15)24(28)29/h5-8,14,20,25H,3-4,9-13H2,1-2H3.
What are the key properties of 6-[2-[2-hydroxyethyl-[3-(4-nitrophenyl)propyl]amino]ethylamino]-1,3-dimethylpyrimidine-2,4-dione?
6-[2-[2-hydroxyethyl-[3-(4-nitrophenyl)propyl]amino]ethylamino]-1,3-dimethylpyrimidine-2,4-dione has a molecular weight of 405.46 g/mol, XLogP of 0.33, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[2-hydroxyethyl-[3-(4-nitrophenyl)propyl]amino]ethylamino]-1,3-dimethylpyrimidine-2,4-dione is sourced from PubChem (CID 4486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).