ethane;2-[[6-(5-hydroxypentylamino)-2,4-dioxo-1H-pyrimidin-5-yl]imino]acetaldehyde

C13H22N4O4 — CID 144935313

IUPACethane;2-[[6-(5-hydroxypentylamino)-2,4-dioxo-1H-pyrimidin-5-yl]imino]acetaldehyde
SMILESCC.O=C/C=N/c1c(NCCCCCO)[nH]c(=O)[nH]c1=O
InChIInChI=1S/C11H16N4O4.C2H6/c16-6-3-1-2-4-13-9-8(12-5-7-17)10(18)15-11(19)14-9;1-2/h5,7,16H,1-4,6H2,(H3,13,14,15,18,19);1-2H3/b12-5+;
InChIKeySTVJFUGHSKEUCN-NKPNRJPBSA-N
MW298.34 g/mol
LogP0.57
Rot. Bonds8

About ethane;2-[[6-(5-hydroxypentylamino)-2,4-dioxo-1H-pyrimidin-5-yl]imino]acetaldehyde

ethane;2-[[6-(5-hydroxypentylamino)-2,4-dioxo-1H-pyrimidin-5-yl]imino]acetaldehyde (PubChem CID 144935313) has the molecular formula C13H22N4O4 and a molecular weight of 298.34 g/mol. Its IUPAC name is ethane;2-[[6-(5-hydroxypentylamino)-2,4-dioxo-1H-pyrimidin-5-yl]imino]acetaldehyde.

Molecular Properties

Compound Nameethane;2-[[6-(5-hydroxypentylamino)-2,4-dioxo-1H-pyrimidin-5-yl]imino]acetaldehyde
PubChem CID144935313
Molecular FormulaC13H22N4O4
Molecular Weight298.34 g/mol
Exact Mass298.16
IUPAC Nameethane;2-[[6-(5-hydroxypentylamino)-2,4-dioxo-1H-pyrimidin-5-yl]imino]acetaldehyde
SMILESCC.O=C/C=N/c1c(NCCCCCO)[nH]c(=O)[nH]c1=O
InChIInChI=1S/C11H16N4O4.C2H6/c16-6-3-1-2-4-13-9-8(12-5-7-17)10(18)15-11(19)14-9;1-2/h5,7,16H,1-4,6H2,(H3,13,14,15,18,19);1-2H3/b12-5+;
InChIKeySTVJFUGHSKEUCN-NKPNRJPBSA-N
XLogP0.57
TPSA127.41 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 50.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;2-[[6-(5-hydroxypentylamino)-2,4-dioxo-1H-pyrimidin-5-yl]imino]acetaldehyde?
The IUPAC name of ethane;2-[[6-(5-hydroxypentylamino)-2,4-dioxo-1H-pyrimidin-5-yl]imino]acetaldehyde (CID 144935313) is ethane;2-[[6-(5-hydroxypentylamino)-2,4-dioxo-1H-pyrimidin-5-yl]imino]acetaldehyde.
What is the SMILES notation for ethane;2-[[6-(5-hydroxypentylamino)-2,4-dioxo-1H-pyrimidin-5-yl]imino]acetaldehyde?
The canonical SMILES for ethane;2-[[6-(5-hydroxypentylamino)-2,4-dioxo-1H-pyrimidin-5-yl]imino]acetaldehyde is CC.O=C/C=N/c1c(NCCCCCO)[nH]c(=O)[nH]c1=O.
What is the InChIKey of ethane;2-[[6-(5-hydroxypentylamino)-2,4-dioxo-1H-pyrimidin-5-yl]imino]acetaldehyde?
The InChIKey is STVJFUGHSKEUCN-NKPNRJPBSA-N. The full InChI is InChI=1S/C11H16N4O4.C2H6/c16-6-3-1-2-4-13-9-8(12-5-7-17)10(18)15-11(19)14-9;1-2/h5,7,16H,1-4,6H2,(H3,13,14,15,18,19);1-2H3/b12-5+;.
What are the key properties of ethane;2-[[6-(5-hydroxypentylamino)-2,4-dioxo-1H-pyrimidin-5-yl]imino]acetaldehyde?
ethane;2-[[6-(5-hydroxypentylamino)-2,4-dioxo-1H-pyrimidin-5-yl]imino]acetaldehyde has a molecular weight of 298.34 g/mol, XLogP of 0.57, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[[6-(5-hydroxypentylamino)-2,4-dioxo-1H-pyrimidin-5-yl]imino]acetaldehyde is sourced from PubChem (CID 144935313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).