6-(3-hydroxypropylamino)-3-methyl-5-nitro-1H-pyrimidine-2,4-dione

C8H12N4O5 — CID 11746851

IUPAC6-(3-hydroxypropylamino)-3-methyl-5-nitro-1H-pyrimidine-2,4-dione
SMILESCn1c(=O)[nH]c(NCCCO)c([N+](=O)[O-])c1=O
InChIInChI=1S/C8H12N4O5/c1-11-7(14)5(12(16)17)6(10-8(11)15)9-3-2-4-13/h9,13H,2-4H2,1H3,(H,10,15)
InChIKeySNFFCFYGCZVKME-UHFFFAOYSA-N
MW244.21 g/mol
LogP-1.22
Rot. Bonds5

About 6-(3-hydroxypropylamino)-3-methyl-5-nitro-1H-pyrimidine-2,4-dione

6-(3-hydroxypropylamino)-3-methyl-5-nitro-1H-pyrimidine-2,4-dione (PubChem CID 11746851) has the molecular formula C8H12N4O5 and a molecular weight of 244.21 g/mol. Its IUPAC name is 6-(3-hydroxypropylamino)-3-methyl-5-nitro-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-(3-hydroxypropylamino)-3-methyl-5-nitro-1H-pyrimidine-2,4-dione
PubChem CID11746851
Molecular FormulaC8H12N4O5
Molecular Weight244.21 g/mol
Exact Mass244.08
IUPAC Name6-(3-hydroxypropylamino)-3-methyl-5-nitro-1H-pyrimidine-2,4-dione
SMILESCn1c(=O)[nH]c(NCCCO)c([N+](=O)[O-])c1=O
InChIInChI=1S/C8H12N4O5/c1-11-7(14)5(12(16)17)6(10-8(11)15)9-3-2-4-13/h9,13H,2-4H2,1H3,(H,10,15)
InChIKeySNFFCFYGCZVKME-UHFFFAOYSA-N
XLogP-1.22
TPSA130.26 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.21
LogP ≤ 5-1.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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
3-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]propan-1-ol
CID 43554268
5-amino-3-methyl-6-(octadecylamino)-1H-pyrimidine-2,4-dione
CID 10409207
6-amino-5-(6-hydroxyhexylamino)-1-methylpyrimidine-2,4-dione
CID 103918166
4-chloro-5-(4-hydroxybutylamino)-2-methyl-6-nitropyridazin-3-one
CID 101137977
5-[[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]pentan-1-ol
CID 107324058
5-chloro-4-(2-hydroxyethylamino)-2-methyl-6-nitropyridazin-3-one
CID 101137971
6-amino-5-(3-hydroxypropylamino)-1-propylpyrimidine-2,4-dione
CID 60649083
4-(butylamino)-1-methyl-3-nitroquinolin-2-one
CID 2877741
4-hydroxy-1,6-dimethyl-3-nitropyridin-2-one
CID 54708954
4-(3-hydroxypropylamino)-2-methyl-1H-pyrimidin-6-one
CID 136956028
2-[(1,5-dimethyl-4-nitropyrazol-3-yl)amino]ethanol
CID 3591302

Frequently Asked Questions

What is the IUPAC name of 6-(3-hydroxypropylamino)-3-methyl-5-nitro-1H-pyrimidine-2,4-dione?
The IUPAC name of 6-(3-hydroxypropylamino)-3-methyl-5-nitro-1H-pyrimidine-2,4-dione (CID 11746851) is 6-(3-hydroxypropylamino)-3-methyl-5-nitro-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 6-(3-hydroxypropylamino)-3-methyl-5-nitro-1H-pyrimidine-2,4-dione?
The canonical SMILES for 6-(3-hydroxypropylamino)-3-methyl-5-nitro-1H-pyrimidine-2,4-dione is Cn1c(=O)[nH]c(NCCCO)c([N+](=O)[O-])c1=O.
What is the InChIKey of 6-(3-hydroxypropylamino)-3-methyl-5-nitro-1H-pyrimidine-2,4-dione?
The InChIKey is SNFFCFYGCZVKME-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4O5/c1-11-7(14)5(12(16)17)6(10-8(11)15)9-3-2-4-13/h9,13H,2-4H2,1H3,(H,10,15).
What are the key properties of 6-(3-hydroxypropylamino)-3-methyl-5-nitro-1H-pyrimidine-2,4-dione?
6-(3-hydroxypropylamino)-3-methyl-5-nitro-1H-pyrimidine-2,4-dione has a molecular weight of 244.21 g/mol, XLogP of -1.22, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-hydroxypropylamino)-3-methyl-5-nitro-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 11746851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).