4-hydroxy-5-[[4-hydroxy-2-(iminomethylideneamino)-6-oxo-1H-pyrimidin-5-yl]diazenyl]-2-methyl-1H-pyrimidin-6-one;bis(6-hydroxy-5-[(4-hydroxy-2-methyl-6-oxo-1H-pyrimidin-5-yl)diazenyl]-1H-pyrimidine-2,4-dione)

C28H24N20O14 — CID 176523806

IUPAC4-hydroxy-5-[[4-hydroxy-2-(iminomethylideneamino)-6-oxo-1H-pyrimidin-5-yl]diazenyl]-2-methyl-1H-pyrimidin-6-one;bis(6-hydroxy-5-[(4-hydroxy-2-methyl-6-oxo-1H-pyrimidin-5-yl)diazenyl]-1H-pyrimidine-2,4-dione)
SMILESCc1nc(O)c(/N=N/c2c(O)[nH]c(=O)[nH]c2=O)c(=O)[nH]1.Cc1nc(O)c(/N=N/c2c(O)[nH]c(=O)[nH]c2=O)c(=O)[nH]1.Cc1nc(O)c(/N=N/c2c(O)nc(N=C=N)[nH]c2=O)c(=O)[nH]1
InChIInChI=1S/C10H8N8O4.2C9H8N6O5/c1-3-13-6(19)4(7(20)14-3)17-18-5-8(21)15-10(12-2-11)16-9(5)22;2*1-2-10-5(16)3(6(17)11-2)14-15-4-7(18)12-9(20)13-8(4)19/h11H,1H3,(H2,13,14,19,20)(H2,15,16,21,22);2*1H3,(H2,10,11,16,17)(H3,12,13,18,19,20)/b18-17+;2*15-14+
InChIKeyLNOTXBZYMSRPPM-FXKGCLJOSA-N
MW864.63 g/mol
LogP-1.06
Rot. Bonds7

About 4-hydroxy-5-[[4-hydroxy-2-(iminomethylideneamino)-6-oxo-1H-pyrimidin-5-yl]diazenyl]-2-methyl-1H-pyrimidin-6-one;bis(6-hydroxy-5-[(4-hydroxy-2-methyl-6-oxo-1H-pyrimidin-5-yl)diazenyl]-1H-pyrimidine-2,4-dione)

4-hydroxy-5-[[4-hydroxy-2-(iminomethylideneamino)-6-oxo-1H-pyrimidin-5-yl]diazenyl]-2-methyl-1H-pyrimidin-6-one;bis(6-hydroxy-5-[(4-hydroxy-2-methyl-6-oxo-1H-pyrimidin-5-yl)diazenyl]-1H-pyrimidine-2,4-dione) (PubChem CID 176523806) has the molecular formula C28H24N20O14 and a molecular weight of 864.63 g/mol. Its IUPAC name is 4-hydroxy-5-[[4-hydroxy-2-(iminomethylideneamino)-6-oxo-1H-pyrimidin-5-yl]diazenyl]-2-methyl-1H-pyrimidin-6-one;bis(6-hydroxy-5-[(4-hydroxy-2-methyl-6-oxo-1H-pyrimidin-5-yl)diazenyl]-1H-pyrimidine-2,4-dione).

Molecular Properties

Compound Name4-hydroxy-5-[[4-hydroxy-2-(iminomethylideneamino)-6-oxo-1H-pyrimidin-5-yl]diazenyl]-2-methyl-1H-pyrimidin-6-one;bis(6-hydroxy-5-[(4-hydroxy-2-methyl-6-oxo-1H-pyrimidin-5-yl)diazenyl]-1H-pyrimidine-2,4-dione)
PubChem CID176523806
Molecular FormulaC28H24N20O14
Molecular Weight864.63 g/mol
Exact Mass864.18
IUPAC Name4-hydroxy-5-[[4-hydroxy-2-(iminomethylideneamino)-6-oxo-1H-pyrimidin-5-yl]diazenyl]-2-methyl-1H-pyrimidin-6-one;bis(6-hydroxy-5-[(4-hydroxy-2-methyl-6-oxo-1H-pyrimidin-5-yl)diazenyl]-1H-pyrimidine-2,4-dione)
SMILESCc1nc(O)c(/N=N/c2c(O)[nH]c(=O)[nH]c2=O)c(=O)[nH]1.Cc1nc(O)c(/N=N/c2c(O)[nH]c(=O)[nH]c2=O)c(=O)[nH]1.Cc1nc(O)c(/N=N/c2c(O)nc(N=C=N)[nH]c2=O)c(=O)[nH]1
InChIInChI=1S/C10H8N8O4.2C9H8N6O5/c1-3-13-6(19)4(7(20)14-3)17-18-5-8(21)15-10(12-2-11)16-9(5)22;2*1-2-10-5(16)3(6(17)11-2)14-15-4-7(18)12-9(20)13-8(4)19/h11H,1H3,(H2,13,14,19,20)(H2,15,16,21,22);2*1H3,(H2,10,11,16,17)(H3,12,13,18,19,20)/b18-17+;2*15-14+
InChIKeyLNOTXBZYMSRPPM-FXKGCLJOSA-N
XLogP-1.06
TPSA546.19 Ų
H-Bond Donors15
H-Bond Acceptors26
Rotatable Bonds7
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500864.63
LogP ≤ 5-1.06
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-5-[[4-hydroxy-2-(iminomethylideneamino)-6-oxo-1H-pyrimidin-5-yl]diazenyl]-2-methyl-1H-pyrimidin-6-one;bis(6-hydroxy-5-[(4-hydroxy-2-methyl-6-oxo-1H-pyrimidin-5-yl)diazenyl]-1H-pyrimidine-2,4-dione)?
The IUPAC name of 4-hydroxy-5-[[4-hydroxy-2-(iminomethylideneamino)-6-oxo-1H-pyrimidin-5-yl]diazenyl]-2-methyl-1H-pyrimidin-6-one;bis(6-hydroxy-5-[(4-hydroxy-2-methyl-6-oxo-1H-pyrimidin-5-yl)diazenyl]-1H-pyrimidine-2,4-dione) (CID 176523806) is 4-hydroxy-5-[[4-hydroxy-2-(iminomethylideneamino)-6-oxo-1H-pyrimidin-5-yl]diazenyl]-2-methyl-1H-pyrimidin-6-one;bis(6-hydroxy-5-[(4-hydroxy-2-methyl-6-oxo-1H-pyrimidin-5-yl)diazenyl]-1H-pyrimidine-2,4-dione).
What is the SMILES notation for 4-hydroxy-5-[[4-hydroxy-2-(iminomethylideneamino)-6-oxo-1H-pyrimidin-5-yl]diazenyl]-2-methyl-1H-pyrimidin-6-one;bis(6-hydroxy-5-[(4-hydroxy-2-methyl-6-oxo-1H-pyrimidin-5-yl)diazenyl]-1H-pyrimidine-2,4-dione)?
The canonical SMILES for 4-hydroxy-5-[[4-hydroxy-2-(iminomethylideneamino)-6-oxo-1H-pyrimidin-5-yl]diazenyl]-2-methyl-1H-pyrimidin-6-one;bis(6-hydroxy-5-[(4-hydroxy-2-methyl-6-oxo-1H-pyrimidin-5-yl)diazenyl]-1H-pyrimidine-2,4-dione) is Cc1nc(O)c(/N=N/c2c(O)[nH]c(=O)[nH]c2=O)c(=O)[nH]1.Cc1nc(O)c(/N=N/c2c(O)[nH]c(=O)[nH]c2=O)c(=O)[nH]1.Cc1nc(O)c(/N=N/c2c(O)nc(N=C=N)[nH]c2=O)c(=O)[nH]1.
What is the InChIKey of 4-hydroxy-5-[[4-hydroxy-2-(iminomethylideneamino)-6-oxo-1H-pyrimidin-5-yl]diazenyl]-2-methyl-1H-pyrimidin-6-one;bis(6-hydroxy-5-[(4-hydroxy-2-methyl-6-oxo-1H-pyrimidin-5-yl)diazenyl]-1H-pyrimidine-2,4-dione)?
The InChIKey is LNOTXBZYMSRPPM-FXKGCLJOSA-N. The full InChI is InChI=1S/C10H8N8O4.2C9H8N6O5/c1-3-13-6(19)4(7(20)14-3)17-18-5-8(21)15-10(12-2-11)16-9(5)22;2*1-2-10-5(16)3(6(17)11-2)14-15-4-7(18)12-9(20)13-8(4)19/h11H,1H3,(H2,13,14,19,20)(H2,15,16,21,22);2*1H3,(H2,10,11,16,17)(H3,12,13,18,19,20)/b18-17+;2*15-14+.
What are the key properties of 4-hydroxy-5-[[4-hydroxy-2-(iminomethylideneamino)-6-oxo-1H-pyrimidin-5-yl]diazenyl]-2-methyl-1H-pyrimidin-6-one;bis(6-hydroxy-5-[(4-hydroxy-2-methyl-6-oxo-1H-pyrimidin-5-yl)diazenyl]-1H-pyrimidine-2,4-dione)?
4-hydroxy-5-[[4-hydroxy-2-(iminomethylideneamino)-6-oxo-1H-pyrimidin-5-yl]diazenyl]-2-methyl-1H-pyrimidin-6-one;bis(6-hydroxy-5-[(4-hydroxy-2-methyl-6-oxo-1H-pyrimidin-5-yl)diazenyl]-1H-pyrimidine-2,4-dione) has a molecular weight of 864.63 g/mol, XLogP of -1.06, 7 rotatable bonds, 15 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-5-[[4-hydroxy-2-(iminomethylideneamino)-6-oxo-1H-pyrimidin-5-yl]diazenyl]-2-methyl-1H-pyrimidin-6-one;bis(6-hydroxy-5-[(4-hydroxy-2-methyl-6-oxo-1H-pyrimidin-5-yl)diazenyl]-1H-pyrimidine-2,4-dione) is sourced from PubChem (CID 176523806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).