(3E)-2-(4,6-dimethylpyrimidin-2-yl)-1-(4-ethoxyphenyl)-3-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylidene]guanidine

C22H25N7O4 — CID 135498819

IUPAC(3E)-2-(4,6-dimethylpyrimidin-2-yl)-1-(4-ethoxyphenyl)-3-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylidene]guanidine
SMILESCCOc1ccc(NC(/N=C/c2c(O)n(C)c(=O)n(C)c2=O)=N\c2nc(C)cc(C)n2)cc1
InChIInChI=1S/C22H25N7O4/c1-6-33-16-9-7-15(8-10-16)26-20(27-21-24-13(2)11-14(3)25-21)23-12-17-18(30)28(4)22(32)29(5)19(17)31/h7-12,30H,6H2,1-5H3,(H,24,25,26,27)/b23-12+
InChIKeyIPYZDZAZPLWWRG-FSJBWODESA-N
MW451.49 g/mol
LogP1.81
Rot. Bonds5

About (3E)-2-(4,6-dimethylpyrimidin-2-yl)-1-(4-ethoxyphenyl)-3-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylidene]guanidine

(3E)-2-(4,6-dimethylpyrimidin-2-yl)-1-(4-ethoxyphenyl)-3-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylidene]guanidine (PubChem CID 135498819) has the molecular formula C22H25N7O4 and a molecular weight of 451.49 g/mol. Its IUPAC name is (3E)-2-(4,6-dimethylpyrimidin-2-yl)-1-(4-ethoxyphenyl)-3-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylidene]guanidine.

Molecular Properties

Compound Name(3E)-2-(4,6-dimethylpyrimidin-2-yl)-1-(4-ethoxyphenyl)-3-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylidene]guanidine
PubChem CID135498819
Molecular FormulaC22H25N7O4
Molecular Weight451.49 g/mol
Exact Mass451.20
IUPAC Name(3E)-2-(4,6-dimethylpyrimidin-2-yl)-1-(4-ethoxyphenyl)-3-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylidene]guanidine
SMILESCCOc1ccc(NC(/N=C/c2c(O)n(C)c(=O)n(C)c2=O)=N\c2nc(C)cc(C)n2)cc1
InChIInChI=1S/C22H25N7O4/c1-6-33-16-9-7-15(8-10-16)26-20(27-21-24-13(2)11-14(3)25-21)23-12-17-18(30)28(4)22(32)29(5)19(17)31/h7-12,30H,6H2,1-5H3,(H,24,25,26,27)/b23-12+
InChIKeyIPYZDZAZPLWWRG-FSJBWODESA-N
XLogP1.81
TPSA135.99 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.49
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-(4-ethoxyphenyl)-1,3,7-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carboxamide
CID 56737849
N-[N'-(4,6-dimethylpyrimidin-2-yl)-N-(4-ethoxyphenyl)carbamimidoyl]propanamide
CID 135465299
1-(3,4-dichlorophenyl)-3-[N'-(4,6-dimethylpyrimidin-2-yl)-N-(4-ethoxyphenyl)carbamimidoyl]urea
CID 135422816
5-[N-(4-ethoxyphenyl)-C-methylcarbonimidoyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione
CID 1402593
1-(3-chlorophenyl)-3-[(E)-N'-(4,6-dimethylpyrimidin-2-yl)-N-(4-ethoxyphenyl)carbamimidoyl]urea
CID 135422702
[2-(4-ethoxyanilino)-2-oxoethyl] N-(4-fluorophenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 137094028
1-(4-ethoxyphenyl)-2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)guanidine
CID 135471732
N-[(4-ethoxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylidene]acetamide
CID 71811194
N-[4-[(4-ethoxyphenyl)carbamoyl]phenyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 2569760
N-(4-ethoxyphenyl)-1,6-dimethylpyrazolo[3,4-b]pyridine-4-carboxamide
CID 44823208
(2R)-2-(2,6-dimethylpyrimidin-4-yl)sulfanyl-N-(4-ethoxyphenyl)propanamide
CID 42353231
ethyl 2-[(E)-(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylideneamino]-4-(4-methoxyphenyl)thiophene-3-carboxylate
CID 135681111

Frequently Asked Questions

What is the IUPAC name of (3E)-2-(4,6-dimethylpyrimidin-2-yl)-1-(4-ethoxyphenyl)-3-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylidene]guanidine?
The IUPAC name of (3E)-2-(4,6-dimethylpyrimidin-2-yl)-1-(4-ethoxyphenyl)-3-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylidene]guanidine (CID 135498819) is (3E)-2-(4,6-dimethylpyrimidin-2-yl)-1-(4-ethoxyphenyl)-3-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylidene]guanidine.
What is the SMILES notation for (3E)-2-(4,6-dimethylpyrimidin-2-yl)-1-(4-ethoxyphenyl)-3-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylidene]guanidine?
The canonical SMILES for (3E)-2-(4,6-dimethylpyrimidin-2-yl)-1-(4-ethoxyphenyl)-3-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylidene]guanidine is CCOc1ccc(NC(/N=C/c2c(O)n(C)c(=O)n(C)c2=O)=N\c2nc(C)cc(C)n2)cc1.
What is the InChIKey of (3E)-2-(4,6-dimethylpyrimidin-2-yl)-1-(4-ethoxyphenyl)-3-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylidene]guanidine?
The InChIKey is IPYZDZAZPLWWRG-FSJBWODESA-N. The full InChI is InChI=1S/C22H25N7O4/c1-6-33-16-9-7-15(8-10-16)26-20(27-21-24-13(2)11-14(3)25-21)23-12-17-18(30)28(4)22(32)29(5)19(17)31/h7-12,30H,6H2,1-5H3,(H,24,25,26,27)/b23-12+.
What are the key properties of (3E)-2-(4,6-dimethylpyrimidin-2-yl)-1-(4-ethoxyphenyl)-3-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylidene]guanidine?
(3E)-2-(4,6-dimethylpyrimidin-2-yl)-1-(4-ethoxyphenyl)-3-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylidene]guanidine has a molecular weight of 451.49 g/mol, XLogP of 1.81, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-2-(4,6-dimethylpyrimidin-2-yl)-1-(4-ethoxyphenyl)-3-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)methylidene]guanidine is sourced from PubChem (CID 135498819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).