2-amino-4-(4-hydroxybutylamino)-5-nitro-1H-pyrimidin-6-one

C8H13N5O4 — CID 135474219

IUPAC2-amino-4-(4-hydroxybutylamino)-5-nitro-1H-pyrimidin-6-one
SMILESNc1nc(NCCCCO)c([N+](=O)[O-])c(=O)[nH]1
InChIInChI=1S/C8H13N5O4/c9-8-11-6(10-3-1-2-4-14)5(13(16)17)7(15)12-8/h14H,1-4H2,(H4,9,10,11,12,15)
InChIKeyDTLKXAXBNAYURJ-UHFFFAOYSA-N
MW243.22 g/mol
LogP-0.56
Rot. Bonds6

About 2-amino-4-(4-hydroxybutylamino)-5-nitro-1H-pyrimidin-6-one

2-amino-4-(4-hydroxybutylamino)-5-nitro-1H-pyrimidin-6-one (PubChem CID 135474219) has the molecular formula C8H13N5O4 and a molecular weight of 243.22 g/mol. Its IUPAC name is 2-amino-4-(4-hydroxybutylamino)-5-nitro-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-amino-4-(4-hydroxybutylamino)-5-nitro-1H-pyrimidin-6-one
PubChem CID135474219
Molecular FormulaC8H13N5O4
Molecular Weight243.22 g/mol
Exact Mass243.10
IUPAC Name2-amino-4-(4-hydroxybutylamino)-5-nitro-1H-pyrimidin-6-one
SMILESNc1nc(NCCCCO)c([N+](=O)[O-])c(=O)[nH]1
InChIInChI=1S/C8H13N5O4/c9-8-11-6(10-3-1-2-4-14)5(13(16)17)7(15)12-8/h14H,1-4H2,(H4,9,10,11,12,15)
InChIKeyDTLKXAXBNAYURJ-UHFFFAOYSA-N
XLogP-0.56
TPSA147.17 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.22
LogP ≤ 5-0.56
H-Bond Donors ≤ 54
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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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(4-hydroxybutylamino)-5-nitro-1H-pyrimidin-6-one?
The IUPAC name of 2-amino-4-(4-hydroxybutylamino)-5-nitro-1H-pyrimidin-6-one (CID 135474219) is 2-amino-4-(4-hydroxybutylamino)-5-nitro-1H-pyrimidin-6-one.
What is the SMILES notation for 2-amino-4-(4-hydroxybutylamino)-5-nitro-1H-pyrimidin-6-one?
The canonical SMILES for 2-amino-4-(4-hydroxybutylamino)-5-nitro-1H-pyrimidin-6-one is Nc1nc(NCCCCO)c([N+](=O)[O-])c(=O)[nH]1.
What is the InChIKey of 2-amino-4-(4-hydroxybutylamino)-5-nitro-1H-pyrimidin-6-one?
The InChIKey is DTLKXAXBNAYURJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N5O4/c9-8-11-6(10-3-1-2-4-14)5(13(16)17)7(15)12-8/h14H,1-4H2,(H4,9,10,11,12,15).
What are the key properties of 2-amino-4-(4-hydroxybutylamino)-5-nitro-1H-pyrimidin-6-one?
2-amino-4-(4-hydroxybutylamino)-5-nitro-1H-pyrimidin-6-one has a molecular weight of 243.22 g/mol, XLogP of -0.56, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(4-hydroxybutylamino)-5-nitro-1H-pyrimidin-6-one is sourced from PubChem (CID 135474219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).