1-(furan-2-ylmethyl)-6-hydroxy-5-[(4-phenoxyphenyl)iminomethyl]pyrimidine-2,4-dione

C22H17N3O5 — CID 137144727

IUPAC1-(furan-2-ylmethyl)-6-hydroxy-5-[(4-phenoxyphenyl)iminomethyl]pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(Cc2ccco2)c(O)c1/C=N/c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C22H17N3O5/c26-20-19(21(27)25(22(28)24-20)14-18-7-4-12-29-18)13-23-15-8-10-17(11-9-15)30-16-5-2-1-3-6-16/h1-13,27H,14H2,(H,24,26,28)/b23-13+
InChIKeyJMSXESIYSMNJIL-YDZHTSKRSA-N
MW403.39 g/mol
LogP3.43
Rot. Bonds6

About 1-(furan-2-ylmethyl)-6-hydroxy-5-[(4-phenoxyphenyl)iminomethyl]pyrimidine-2,4-dione

1-(furan-2-ylmethyl)-6-hydroxy-5-[(4-phenoxyphenyl)iminomethyl]pyrimidine-2,4-dione (PubChem CID 137144727) has the molecular formula C22H17N3O5 and a molecular weight of 403.39 g/mol. Its IUPAC name is 1-(furan-2-ylmethyl)-6-hydroxy-5-[(4-phenoxyphenyl)iminomethyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-(furan-2-ylmethyl)-6-hydroxy-5-[(4-phenoxyphenyl)iminomethyl]pyrimidine-2,4-dione
PubChem CID137144727
Molecular FormulaC22H17N3O5
Molecular Weight403.39 g/mol
Exact Mass403.12
IUPAC Name1-(furan-2-ylmethyl)-6-hydroxy-5-[(4-phenoxyphenyl)iminomethyl]pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(Cc2ccco2)c(O)c1/C=N/c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C22H17N3O5/c26-20-19(21(27)25(22(28)24-20)14-18-7-4-12-29-18)13-23-15-8-10-17(11-9-15)30-16-5-2-1-3-6-16/h1-13,27H,14H2,(H,24,26,28)/b23-13+
InChIKeyJMSXESIYSMNJIL-YDZHTSKRSA-N
XLogP3.43
TPSA109.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.39
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-(furan-2-ylmethyl)-6-hydroxy-5-[(4-methoxyphenyl)iminomethyl]pyrimidine-2,4-dione
CID 137045248
5-[[4-(diethylamino)phenyl]iminomethyl]-1-(furan-2-ylmethyl)-6-hydroxypyrimidine-2,4-dione
CID 3741391
5-(ethyliminomethyl)-1-(furan-2-ylmethyl)-6-hydroxypyrimidine-2,4-dione
CID 137144670
1-(furan-2-ylmethyl)-6-hydroxy-5-[(2-propan-2-ylphenyl)iminomethyl]pyrimidine-2,4-dione
CID 3593135
5-[(5-chloro-2-hydroxyphenyl)iminomethyl]-1-(furan-2-ylmethyl)-6-hydroxypyrimidine-2,4-dione
CID 4992665
1-(furan-2-ylmethyl)-6-hydroxy-5-(3-methoxypropyliminomethyl)pyrimidine-2,4-dione
CID 4302922
5-[(5-chloro-2-methylphenyl)iminomethyl]-1-(furan-2-ylmethyl)-6-hydroxypyrimidine-2,4-dione
CID 137144724
4-[[[1-(furan-2-ylmethyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]methyl]benzoic acid
CID 137144723
1-(furan-2-ylmethyl)-6-hydroxy-5-[[(2R)-oxolan-2-yl]methyliminomethyl]pyrimidine-2,4-dione
CID 135895118
N-[(Z)-[1-(furan-2-ylmethyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]pyridine-4-carboxamide
CID 137289257
1-(furan-2-ylmethyl)-6-hydroxy-5-[[(2R)-2-pyridin-3-ylpiperidin-1-yl]iminomethyl]pyrimidine-2,4-dione
CID 135915594
6-hydroxy-1-methyl-5-(phenyliminomethyl)pyrimidine-2,4-dione
CID 135703589

Frequently Asked Questions

What is the IUPAC name of 1-(furan-2-ylmethyl)-6-hydroxy-5-[(4-phenoxyphenyl)iminomethyl]pyrimidine-2,4-dione?
The IUPAC name of 1-(furan-2-ylmethyl)-6-hydroxy-5-[(4-phenoxyphenyl)iminomethyl]pyrimidine-2,4-dione (CID 137144727) is 1-(furan-2-ylmethyl)-6-hydroxy-5-[(4-phenoxyphenyl)iminomethyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-(furan-2-ylmethyl)-6-hydroxy-5-[(4-phenoxyphenyl)iminomethyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-(furan-2-ylmethyl)-6-hydroxy-5-[(4-phenoxyphenyl)iminomethyl]pyrimidine-2,4-dione is O=c1[nH]c(=O)n(Cc2ccco2)c(O)c1/C=N/c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 1-(furan-2-ylmethyl)-6-hydroxy-5-[(4-phenoxyphenyl)iminomethyl]pyrimidine-2,4-dione?
The InChIKey is JMSXESIYSMNJIL-YDZHTSKRSA-N. The full InChI is InChI=1S/C22H17N3O5/c26-20-19(21(27)25(22(28)24-20)14-18-7-4-12-29-18)13-23-15-8-10-17(11-9-15)30-16-5-2-1-3-6-16/h1-13,27H,14H2,(H,24,26,28)/b23-13+.
What are the key properties of 1-(furan-2-ylmethyl)-6-hydroxy-5-[(4-phenoxyphenyl)iminomethyl]pyrimidine-2,4-dione?
1-(furan-2-ylmethyl)-6-hydroxy-5-[(4-phenoxyphenyl)iminomethyl]pyrimidine-2,4-dione has a molecular weight of 403.39 g/mol, XLogP of 3.43, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(furan-2-ylmethyl)-6-hydroxy-5-[(4-phenoxyphenyl)iminomethyl]pyrimidine-2,4-dione is sourced from PubChem (CID 137144727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).