6-chloro-3-[4-(6-chloro-5-nitro-2,4-dioxo-1H-pyrimidin-3-yl)butyl]-5-nitro-1H-pyrimidine-2,4-dione

C12H10Cl2N6O8 — CID 10646611

IUPAC6-chloro-3-[4-(6-chloro-5-nitro-2,4-dioxo-1H-pyrimidin-3-yl)butyl]-5-nitro-1H-pyrimidine-2,4-dione
SMILESO=c1[nH]c(Cl)c([N+](=O)[O-])c(=O)n1CCCCn1c(=O)[nH]c(Cl)c([N+](=O)[O-])c1=O
InChIInChI=1S/C12H10Cl2N6O8/c13-7-5(19(25)26)9(21)17(11(23)15-7)3-1-2-4-18-10(22)6(20(27)28)8(14)16-12(18)24/h1-4H2,(H,15,23)(H,16,24)
InChIKeyFNBJXSUHPRARIA-UHFFFAOYSA-N
MW437.15 g/mol
LogP-0.01
Rot. Bonds7

About 6-chloro-3-[4-(6-chloro-5-nitro-2,4-dioxo-1H-pyrimidin-3-yl)butyl]-5-nitro-1H-pyrimidine-2,4-dione

6-chloro-3-[4-(6-chloro-5-nitro-2,4-dioxo-1H-pyrimidin-3-yl)butyl]-5-nitro-1H-pyrimidine-2,4-dione (PubChem CID 10646611) has the molecular formula C12H10Cl2N6O8 and a molecular weight of 437.15 g/mol. Its IUPAC name is 6-chloro-3-[4-(6-chloro-5-nitro-2,4-dioxo-1H-pyrimidin-3-yl)butyl]-5-nitro-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-chloro-3-[4-(6-chloro-5-nitro-2,4-dioxo-1H-pyrimidin-3-yl)butyl]-5-nitro-1H-pyrimidine-2,4-dione
PubChem CID10646611
Molecular FormulaC12H10Cl2N6O8
Molecular Weight437.15 g/mol
Exact Mass435.99
IUPAC Name6-chloro-3-[4-(6-chloro-5-nitro-2,4-dioxo-1H-pyrimidin-3-yl)butyl]-5-nitro-1H-pyrimidine-2,4-dione
SMILESO=c1[nH]c(Cl)c([N+](=O)[O-])c(=O)n1CCCCn1c(=O)[nH]c(Cl)c([N+](=O)[O-])c1=O
InChIInChI=1S/C12H10Cl2N6O8/c13-7-5(19(25)26)9(21)17(11(23)15-7)3-1-2-4-18-10(22)6(20(27)28)8(14)16-12(18)24/h1-4H2,(H,15,23)(H,16,24)
InChIKeyFNBJXSUHPRARIA-UHFFFAOYSA-N
XLogP-0.01
TPSA196.00 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.15
LogP ≤ 5-0.01
H-Bond Donors ≤ 52
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'}

Analyze 6-chloro-3-[4-(6-chloro-5-nitro-2,4-dioxo-1H-pyrimidin-3-yl)butyl]-5-nitro-1H-pyrimidine-2,4-dione with MolForge

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Related Compounds

5-nitro-3-[4-[5-nitro-2,4-dioxo-6-[[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]-1H-pyrimidin-3-yl]butyl]-6-[[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]-1H-pyrimidine-2,4-dione
CID 11981724
6-chloro-3-hexyl-5-propyl-1H-pyrimidine-2,4-dione
CID 113404730
6-chloro-3-(3-methylsulfonylpropyl)-5-propan-2-yl-1H-pyrimidine-2,4-dione
CID 113404537
3-butyl-6-nitro-1H-quinazoline-2,4-dione
CID 101422507
2,3,4,5-tetranitro-1-pentylpyrrole
CID 141142612
6-(3-hydroxypropylamino)-3-methyl-5-nitro-1H-pyrimidine-2,4-dione
CID 11746851
3-(3-aminopropyl)-8-chloro-1H-quinazoline-2,4-dione
CID 117263361
4-(5-nitro-2-oxo-3H-benzimidazol-1-yl)butanoic acid
CID 23266454
6-chloro-5-fluoro-3-(2-piperidin-1-ylethyl)-1H-pyrimidine-2,4-dione
CID 113404547
5-nitro-3-propyl-1H-quinazoline-2,4-dione
CID 125491506
6-chloro-3-[2-(4-chlorophenyl)ethyl]-5-fluoro-1H-pyrimidine-2,4-dione
CID 113404580
1-(ethoxymethyl)-6-methyl-5-nitropyrimidine-2,4-dione
CID 16757004

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[4-(6-chloro-5-nitro-2,4-dioxo-1H-pyrimidin-3-yl)butyl]-5-nitro-1H-pyrimidine-2,4-dione?
The IUPAC name of 6-chloro-3-[4-(6-chloro-5-nitro-2,4-dioxo-1H-pyrimidin-3-yl)butyl]-5-nitro-1H-pyrimidine-2,4-dione (CID 10646611) is 6-chloro-3-[4-(6-chloro-5-nitro-2,4-dioxo-1H-pyrimidin-3-yl)butyl]-5-nitro-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 6-chloro-3-[4-(6-chloro-5-nitro-2,4-dioxo-1H-pyrimidin-3-yl)butyl]-5-nitro-1H-pyrimidine-2,4-dione?
The canonical SMILES for 6-chloro-3-[4-(6-chloro-5-nitro-2,4-dioxo-1H-pyrimidin-3-yl)butyl]-5-nitro-1H-pyrimidine-2,4-dione is O=c1[nH]c(Cl)c([N+](=O)[O-])c(=O)n1CCCCn1c(=O)[nH]c(Cl)c([N+](=O)[O-])c1=O.
What is the InChIKey of 6-chloro-3-[4-(6-chloro-5-nitro-2,4-dioxo-1H-pyrimidin-3-yl)butyl]-5-nitro-1H-pyrimidine-2,4-dione?
The InChIKey is FNBJXSUHPRARIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Cl2N6O8/c13-7-5(19(25)26)9(21)17(11(23)15-7)3-1-2-4-18-10(22)6(20(27)28)8(14)16-12(18)24/h1-4H2,(H,15,23)(H,16,24).
What are the key properties of 6-chloro-3-[4-(6-chloro-5-nitro-2,4-dioxo-1H-pyrimidin-3-yl)butyl]-5-nitro-1H-pyrimidine-2,4-dione?
6-chloro-3-[4-(6-chloro-5-nitro-2,4-dioxo-1H-pyrimidin-3-yl)butyl]-5-nitro-1H-pyrimidine-2,4-dione has a molecular weight of 437.15 g/mol, XLogP of -0.01, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[4-(6-chloro-5-nitro-2,4-dioxo-1H-pyrimidin-3-yl)butyl]-5-nitro-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 10646611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).