6-hydroxy-1-(3-methylphenyl)-5-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yliminomethyl)pyrimidine-2,4-dione

C19H22N6O3 — CID 1114794

IUPAC6-hydroxy-1-(3-methylphenyl)-5-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yliminomethyl)pyrimidine-2,4-dione
SMILESCc1cccc(-n2c(O)c(/C=N/C34CN5CN(CN(C5)C3)C4)c(=O)[nH]c2=O)c1
InChIInChI=1S/C19H22N6O3/c1-13-3-2-4-14(5-13)25-17(27)15(16(26)21-18(25)28)6-20-19-7-22-10-23(8-19)12-24(9-19)11-22/h2-6,27H,7-12H2,1H3,(H,21,26,28)/b20-6+
InChIKeyHAYUSDYHYOCJNK-CGOBSMCZSA-N
MW382.42 g/mol
LogP-0.48
Rot. Bonds3

About 6-hydroxy-1-(3-methylphenyl)-5-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yliminomethyl)pyrimidine-2,4-dione

6-hydroxy-1-(3-methylphenyl)-5-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yliminomethyl)pyrimidine-2,4-dione (PubChem CID 1114794) has the molecular formula C19H22N6O3 and a molecular weight of 382.42 g/mol. Its IUPAC name is 6-hydroxy-1-(3-methylphenyl)-5-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yliminomethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-hydroxy-1-(3-methylphenyl)-5-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yliminomethyl)pyrimidine-2,4-dione
PubChem CID1114794
Molecular FormulaC19H22N6O3
Molecular Weight382.42 g/mol
Exact Mass382.18
IUPAC Name6-hydroxy-1-(3-methylphenyl)-5-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yliminomethyl)pyrimidine-2,4-dione
SMILESCc1cccc(-n2c(O)c(/C=N/C34CN5CN(CN(C5)C3)C4)c(=O)[nH]c2=O)c1
InChIInChI=1S/C19H22N6O3/c1-13-3-2-4-14(5-13)25-17(27)15(16(26)21-18(25)28)6-20-19-7-22-10-23(8-19)12-24(9-19)11-22/h2-6,27H,7-12H2,1H3,(H,21,26,28)/b20-6+
InChIKeyHAYUSDYHYOCJNK-CGOBSMCZSA-N
XLogP-0.48
TPSA97.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 5-0.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-1-(3-methylphenyl)-5-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yliminomethyl)pyrimidine-2,4-dione?
The IUPAC name of 6-hydroxy-1-(3-methylphenyl)-5-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yliminomethyl)pyrimidine-2,4-dione (CID 1114794) is 6-hydroxy-1-(3-methylphenyl)-5-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yliminomethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 6-hydroxy-1-(3-methylphenyl)-5-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yliminomethyl)pyrimidine-2,4-dione?
The canonical SMILES for 6-hydroxy-1-(3-methylphenyl)-5-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yliminomethyl)pyrimidine-2,4-dione is Cc1cccc(-n2c(O)c(/C=N/C34CN5CN(CN(C5)C3)C4)c(=O)[nH]c2=O)c1.
What is the InChIKey of 6-hydroxy-1-(3-methylphenyl)-5-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yliminomethyl)pyrimidine-2,4-dione?
The InChIKey is HAYUSDYHYOCJNK-CGOBSMCZSA-N. The full InChI is InChI=1S/C19H22N6O3/c1-13-3-2-4-14(5-13)25-17(27)15(16(26)21-18(25)28)6-20-19-7-22-10-23(8-19)12-24(9-19)11-22/h2-6,27H,7-12H2,1H3,(H,21,26,28)/b20-6+.
What are the key properties of 6-hydroxy-1-(3-methylphenyl)-5-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yliminomethyl)pyrimidine-2,4-dione?
6-hydroxy-1-(3-methylphenyl)-5-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yliminomethyl)pyrimidine-2,4-dione has a molecular weight of 382.42 g/mol, XLogP of -0.48, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-1-(3-methylphenyl)-5-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-yliminomethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 1114794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).