3-(3-amino-2-hydroxypropyl)-1-ethyl-5-nitropyrimidine-2,4-dione

C9H14N4O5 — CID 63800983

IUPAC3-(3-amino-2-hydroxypropyl)-1-ethyl-5-nitropyrimidine-2,4-dione
SMILESCCn1cc([N+](=O)[O-])c(=O)n(CC(O)CN)c1=O
InChIInChI=1S/C9H14N4O5/c1-2-11-5-7(13(17)18)8(15)12(9(11)16)4-6(14)3-10/h5-6,14H,2-4,10H2,1H3
InChIKeyPTOPBSSUJVXNSC-UHFFFAOYSA-N
MW258.23 g/mol
LogP-1.74
Rot. Bonds5

About 3-(3-amino-2-hydroxypropyl)-1-ethyl-5-nitropyrimidine-2,4-dione

3-(3-amino-2-hydroxypropyl)-1-ethyl-5-nitropyrimidine-2,4-dione (PubChem CID 63800983) has the molecular formula C9H14N4O5 and a molecular weight of 258.23 g/mol. Its IUPAC name is 3-(3-amino-2-hydroxypropyl)-1-ethyl-5-nitropyrimidine-2,4-dione.

Molecular Properties

Compound Name3-(3-amino-2-hydroxypropyl)-1-ethyl-5-nitropyrimidine-2,4-dione
PubChem CID63800983
Molecular FormulaC9H14N4O5
Molecular Weight258.23 g/mol
Exact Mass258.10
IUPAC Name3-(3-amino-2-hydroxypropyl)-1-ethyl-5-nitropyrimidine-2,4-dione
SMILESCCn1cc([N+](=O)[O-])c(=O)n(CC(O)CN)c1=O
InChIInChI=1S/C9H14N4O5/c1-2-11-5-7(13(17)18)8(15)12(9(11)16)4-6(14)3-10/h5-6,14H,2-4,10H2,1H3
InChIKeyPTOPBSSUJVXNSC-UHFFFAOYSA-N
XLogP-1.74
TPSA133.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.23
LogP ≤ 5-1.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

1-ethyl-3-(2-hydroxypropyl)-5-nitropyrimidine-2,4-dione
CID 63799076
1-ethyl-5-nitro-3-propylpyrimidine-2,4-dione
CID 142683821
3-(2-chloroethyl)-1-ethyl-5-nitropyrimidine-2,4-dione
CID 63801499
3-(3-bromopropyl)-1-ethyl-5-nitropyrimidine-2,4-dione
CID 63801501
1-ethyl-3-[2-(2-hydroxyethoxy)ethyl]-5-nitropyrimidine-2,4-dione
CID 63798898
3-[2-(1,3-dioxan-2-yl)ethyl]-1-ethyl-5-nitropyrimidine-2,4-dione
CID 66472937
3-(2-bromoethyl)-5-nitro-1-propylpyrimidine-2,4-dione
CID 63799747
1-(2-methylpropyl)-5-nitro-3-(2-phenylethyl)pyrimidine-2,4-dione
CID 142683825
3-(2-hydroxyethyl)-1-methyl-5-nitropyrimidine-2,4-dione
CID 63801349
2-(3-amino-2-hydroxypropyl)-4-nitroisoindole-1,3-dione
CID 18070718
1,3-bis[(4-methoxyphenyl)methyl]-5-nitropyrimidine-2,4-dione
CID 143044407
1-amino-3-(3,5-diethyl-4-nitropyrazol-1-yl)propan-2-ol
CID 82702198

Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-2-hydroxypropyl)-1-ethyl-5-nitropyrimidine-2,4-dione?
The IUPAC name of 3-(3-amino-2-hydroxypropyl)-1-ethyl-5-nitropyrimidine-2,4-dione (CID 63800983) is 3-(3-amino-2-hydroxypropyl)-1-ethyl-5-nitropyrimidine-2,4-dione.
What is the SMILES notation for 3-(3-amino-2-hydroxypropyl)-1-ethyl-5-nitropyrimidine-2,4-dione?
The canonical SMILES for 3-(3-amino-2-hydroxypropyl)-1-ethyl-5-nitropyrimidine-2,4-dione is CCn1cc([N+](=O)[O-])c(=O)n(CC(O)CN)c1=O.
What is the InChIKey of 3-(3-amino-2-hydroxypropyl)-1-ethyl-5-nitropyrimidine-2,4-dione?
The InChIKey is PTOPBSSUJVXNSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O5/c1-2-11-5-7(13(17)18)8(15)12(9(11)16)4-6(14)3-10/h5-6,14H,2-4,10H2,1H3.
What are the key properties of 3-(3-amino-2-hydroxypropyl)-1-ethyl-5-nitropyrimidine-2,4-dione?
3-(3-amino-2-hydroxypropyl)-1-ethyl-5-nitropyrimidine-2,4-dione has a molecular weight of 258.23 g/mol, XLogP of -1.74, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-amino-2-hydroxypropyl)-1-ethyl-5-nitropyrimidine-2,4-dione is sourced from PubChem (CID 63800983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).