6-hydroxy-5-(octadec-9-enyliminomethyl)-1H-pyrimidine-2,4-dione

C23H39N3O3 — CID 2856681

IUPAC6-hydroxy-5-(octadec-9-enyliminomethyl)-1H-pyrimidine-2,4-dione
SMILESCCCCCCCCC=CCCCCCCCC/N=C/c1c(O)[nH]c(=O)[nH]c1=O
InChIInChI=1S/C23H39N3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-19-20-21(27)25-23(29)26-22(20)28/h9-10,19H,2-8,11-18H2,1H3,(H3,25,26,27,28,29)/b10-9?,24-19+
InChIKeyQAYGETDLMPWKHT-FESDKPIHSA-N
MW405.58 g/mol
LogP5.23
Rot. Bonds17

About 6-hydroxy-5-(octadec-9-enyliminomethyl)-1H-pyrimidine-2,4-dione

6-hydroxy-5-(octadec-9-enyliminomethyl)-1H-pyrimidine-2,4-dione (PubChem CID 2856681) has the molecular formula C23H39N3O3 and a molecular weight of 405.58 g/mol. Its IUPAC name is 6-hydroxy-5-(octadec-9-enyliminomethyl)-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-hydroxy-5-(octadec-9-enyliminomethyl)-1H-pyrimidine-2,4-dione
PubChem CID2856681
Molecular FormulaC23H39N3O3
Molecular Weight405.58 g/mol
Exact Mass405.30
IUPAC Name6-hydroxy-5-(octadec-9-enyliminomethyl)-1H-pyrimidine-2,4-dione
SMILESCCCCCCCCC=CCCCCCCCC/N=C/c1c(O)[nH]c(=O)[nH]c1=O
InChIInChI=1S/C23H39N3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-19-20-21(27)25-23(29)26-22(20)28/h9-10,19H,2-8,11-18H2,1H3,(H3,25,26,27,28,29)/b10-9?,24-19+
InChIKeyQAYGETDLMPWKHT-FESDKPIHSA-N
XLogP5.23
TPSA98.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.58
LogP ≤ 55.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-fluorophenyl)-6-hydroxy-5-(octyliminomethyl)pyrimidine-2,4-dione
CID 3718900
1-(4-bromophenyl)-5-(hexyliminomethyl)-6-hydroxypyrimidine-2,4-dione
CID 2840781
(Z)-heptacos-11-ene
CID 56936074
(E)-hexadec-6-ene
CID 5352260
(Z)-docos-9-ene
CID 11690102
(E)-hexacos-10-ene
CID 22172169
(E)-nonacos-10-ene
CID 14367300
tetratriacont-8-ene
CID 123670593
(E)-icos-10-ene
CID 10468895
heptatriacont-13-ene
CID 71378710
(E)-docos-6-ene
CID 22172020
(24Z)-hexatriaconta-9,24-diene
CID 173127472

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-5-(octadec-9-enyliminomethyl)-1H-pyrimidine-2,4-dione?
The IUPAC name of 6-hydroxy-5-(octadec-9-enyliminomethyl)-1H-pyrimidine-2,4-dione (CID 2856681) is 6-hydroxy-5-(octadec-9-enyliminomethyl)-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 6-hydroxy-5-(octadec-9-enyliminomethyl)-1H-pyrimidine-2,4-dione?
The canonical SMILES for 6-hydroxy-5-(octadec-9-enyliminomethyl)-1H-pyrimidine-2,4-dione is CCCCCCCCC=CCCCCCCCC/N=C/c1c(O)[nH]c(=O)[nH]c1=O.
What is the InChIKey of 6-hydroxy-5-(octadec-9-enyliminomethyl)-1H-pyrimidine-2,4-dione?
The InChIKey is QAYGETDLMPWKHT-FESDKPIHSA-N. The full InChI is InChI=1S/C23H39N3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-19-20-21(27)25-23(29)26-22(20)28/h9-10,19H,2-8,11-18H2,1H3,(H3,25,26,27,28,29)/b10-9?,24-19+.
What are the key properties of 6-hydroxy-5-(octadec-9-enyliminomethyl)-1H-pyrimidine-2,4-dione?
6-hydroxy-5-(octadec-9-enyliminomethyl)-1H-pyrimidine-2,4-dione has a molecular weight of 405.58 g/mol, XLogP of 5.23, 17 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-5-(octadec-9-enyliminomethyl)-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 2856681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).