1,3-bis[5-[ethyl-[(2-nitrophenyl)methyl]amino]pentyl]-6-methylpyrimidine-2,4-dione;dihydrobromide

C33H48Br2N6O6 — CID 175476908

IUPAC1,3-bis[5-[ethyl-[(2-nitrophenyl)methyl]amino]pentyl]-6-methylpyrimidine-2,4-dione;dihydrobromide
SMILESBr.Br.CCN(CCCCCn1c(C)cc(=O)n(CCCCCN(CC)Cc2ccccc2[N+](=O)[O-])c1=O)Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C33H46N6O6.2BrH/c1-4-34(25-28-16-8-10-18-30(28)38(42)43)20-12-6-14-22-36-27(3)24-32(40)37(33(36)41)23-15-7-13-21-35(5-2)26-29-17-9-11-19-31(29)39(44)45;;/h8-11,16-19,24H,4-7,12-15,20-23,25-26H2,1-3H3;2*1H
InChIKeyMNHYHLLPSNNOJO-UHFFFAOYSA-N
MW784.59 g/mol
LogP6.68
Rot. Bonds20

About 1,3-bis[5-[ethyl-[(2-nitrophenyl)methyl]amino]pentyl]-6-methylpyrimidine-2,4-dione;dihydrobromide

1,3-bis[5-[ethyl-[(2-nitrophenyl)methyl]amino]pentyl]-6-methylpyrimidine-2,4-dione;dihydrobromide (PubChem CID 175476908) has the molecular formula C33H48Br2N6O6 and a molecular weight of 784.59 g/mol. Its IUPAC name is 1,3-bis[5-[ethyl-[(2-nitrophenyl)methyl]amino]pentyl]-6-methylpyrimidine-2,4-dione;dihydrobromide.

Molecular Properties

Compound Name1,3-bis[5-[ethyl-[(2-nitrophenyl)methyl]amino]pentyl]-6-methylpyrimidine-2,4-dione;dihydrobromide
PubChem CID175476908
Molecular FormulaC33H48Br2N6O6
Molecular Weight784.59 g/mol
Exact Mass782.20
IUPAC Name1,3-bis[5-[ethyl-[(2-nitrophenyl)methyl]amino]pentyl]-6-methylpyrimidine-2,4-dione;dihydrobromide
SMILESBr.Br.CCN(CCCCCn1c(C)cc(=O)n(CCCCCN(CC)Cc2ccccc2[N+](=O)[O-])c1=O)Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C33H46N6O6.2BrH/c1-4-34(25-28-16-8-10-18-30(28)38(42)43)20-12-6-14-22-36-27(3)24-32(40)37(33(36)41)23-15-7-13-21-35(5-2)26-29-17-9-11-19-31(29)39(44)45;;/h8-11,16-19,24H,4-7,12-15,20-23,25-26H2,1-3H3;2*1H
InChIKeyMNHYHLLPSNNOJO-UHFFFAOYSA-N
XLogP6.68
TPSA136.76 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.59
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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

3-[ethyl-[(2-nitrophenyl)methyl]amino]propanenitrile
CID 54942473
2-[ethyl-[(2-nitrophenyl)methyl]amino]-N-[(2S)-3-methylbutan-2-yl]acetamide
CID 51940629
N-ethyl-2-[ethyl-[(2-nitrophenyl)methyl]amino]acetamide
CID 8682599
1,3-dimethyl-6-[3-[2-(2-nitrophenyl)ethyl-propylamino]propyl]pyrimidine-2,4-dione
CID 67689689
N-ethyl-N-[(2-fluoro-3-nitrophenyl)methyl]ethanamine
CID 70295850
2-methoxy-N-(2-methoxyethyl)-N-[(2-nitrophenyl)methyl]ethanamine
CID 78807389
2-[ethyl-[2-(2-nitrophenyl)ethyl]amino]acetic acid
CID 63061790
methyl 2-[(2-nitrophenyl)methyl-propylamino]acetate
CID 61035687
6-chloro-2-ethyl-3-[2-(2-nitrophenyl)ethyl]pyrimidin-4-one
CID 114584324
ethyl 3-[methyl-[(2-nitrophenyl)methyl]amino]propanoate
CID 61372410
2-[(2-amino-3-nitrophenyl)methyl-ethylamino]ethanol
CID 107350928
1-[5-(3,6-dimethyl-2,4-dioxopyrimidin-1-yl)pentyl]-3,6-dimethylpyrimidine-2,4-dione
CID 15503118

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[5-[ethyl-[(2-nitrophenyl)methyl]amino]pentyl]-6-methylpyrimidine-2,4-dione;dihydrobromide?
The IUPAC name of 1,3-bis[5-[ethyl-[(2-nitrophenyl)methyl]amino]pentyl]-6-methylpyrimidine-2,4-dione;dihydrobromide (CID 175476908) is 1,3-bis[5-[ethyl-[(2-nitrophenyl)methyl]amino]pentyl]-6-methylpyrimidine-2,4-dione;dihydrobromide.
What is the SMILES notation for 1,3-bis[5-[ethyl-[(2-nitrophenyl)methyl]amino]pentyl]-6-methylpyrimidine-2,4-dione;dihydrobromide?
The canonical SMILES for 1,3-bis[5-[ethyl-[(2-nitrophenyl)methyl]amino]pentyl]-6-methylpyrimidine-2,4-dione;dihydrobromide is Br.Br.CCN(CCCCCn1c(C)cc(=O)n(CCCCCN(CC)Cc2ccccc2[N+](=O)[O-])c1=O)Cc1ccccc1[N+](=O)[O-].
What is the InChIKey of 1,3-bis[5-[ethyl-[(2-nitrophenyl)methyl]amino]pentyl]-6-methylpyrimidine-2,4-dione;dihydrobromide?
The InChIKey is MNHYHLLPSNNOJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H46N6O6.2BrH/c1-4-34(25-28-16-8-10-18-30(28)38(42)43)20-12-6-14-22-36-27(3)24-32(40)37(33(36)41)23-15-7-13-21-35(5-2)26-29-17-9-11-19-31(29)39(44)45;;/h8-11,16-19,24H,4-7,12-15,20-23,25-26H2,1-3H3;2*1H.
What are the key properties of 1,3-bis[5-[ethyl-[(2-nitrophenyl)methyl]amino]pentyl]-6-methylpyrimidine-2,4-dione;dihydrobromide?
1,3-bis[5-[ethyl-[(2-nitrophenyl)methyl]amino]pentyl]-6-methylpyrimidine-2,4-dione;dihydrobromide has a molecular weight of 784.59 g/mol, XLogP of 6.68, 20 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[5-[ethyl-[(2-nitrophenyl)methyl]amino]pentyl]-6-methylpyrimidine-2,4-dione;dihydrobromide is sourced from PubChem (CID 175476908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).