2,4-diamino-5-(2-hydroxy-3,4,5-trimethoxybenzoyl)-1H-pyrimidin-6-one

C14H16N4O6 — CID 136717412

IUPAC2,4-diamino-5-(2-hydroxy-3,4,5-trimethoxybenzoyl)-1H-pyrimidin-6-one
SMILESCOc1cc(C(=O)c2c(N)nc(N)[nH]c2=O)c(O)c(OC)c1OC
InChIInChI=1S/C14H16N4O6/c1-22-6-4-5(9(20)11(24-3)10(6)23-2)8(19)7-12(15)17-14(16)18-13(7)21/h4,20H,1-3H3,(H5,15,16,17,18,21)
InChIKeyFZJSHVIZZYEMML-UHFFFAOYSA-N
MW336.30 g/mol
LogP-0.10
Rot. Bonds5

About 2,4-diamino-5-(2-hydroxy-3,4,5-trimethoxybenzoyl)-1H-pyrimidin-6-one

2,4-diamino-5-(2-hydroxy-3,4,5-trimethoxybenzoyl)-1H-pyrimidin-6-one (PubChem CID 136717412) has the molecular formula C14H16N4O6 and a molecular weight of 336.30 g/mol. Its IUPAC name is 2,4-diamino-5-(2-hydroxy-3,4,5-trimethoxybenzoyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2,4-diamino-5-(2-hydroxy-3,4,5-trimethoxybenzoyl)-1H-pyrimidin-6-one
PubChem CID136717412
Molecular FormulaC14H16N4O6
Molecular Weight336.30 g/mol
Exact Mass336.11
IUPAC Name2,4-diamino-5-(2-hydroxy-3,4,5-trimethoxybenzoyl)-1H-pyrimidin-6-one
SMILESCOc1cc(C(=O)c2c(N)nc(N)[nH]c2=O)c(O)c(OC)c1OC
InChIInChI=1S/C14H16N4O6/c1-22-6-4-5(9(20)11(24-3)10(6)23-2)8(19)7-12(15)17-14(16)18-13(7)21/h4,20H,1-3H3,(H5,15,16,17,18,21)
InChIKeyFZJSHVIZZYEMML-UHFFFAOYSA-N
XLogP-0.10
TPSA162.78 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.30
LogP ≤ 5-0.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-5-(2-hydroxy-3,4,5-trimethoxybenzoyl)-1H-pyrimidin-6-one?
The IUPAC name of 2,4-diamino-5-(2-hydroxy-3,4,5-trimethoxybenzoyl)-1H-pyrimidin-6-one (CID 136717412) is 2,4-diamino-5-(2-hydroxy-3,4,5-trimethoxybenzoyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2,4-diamino-5-(2-hydroxy-3,4,5-trimethoxybenzoyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2,4-diamino-5-(2-hydroxy-3,4,5-trimethoxybenzoyl)-1H-pyrimidin-6-one is COc1cc(C(=O)c2c(N)nc(N)[nH]c2=O)c(O)c(OC)c1OC.
What is the InChIKey of 2,4-diamino-5-(2-hydroxy-3,4,5-trimethoxybenzoyl)-1H-pyrimidin-6-one?
The InChIKey is FZJSHVIZZYEMML-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O6/c1-22-6-4-5(9(20)11(24-3)10(6)23-2)8(19)7-12(15)17-14(16)18-13(7)21/h4,20H,1-3H3,(H5,15,16,17,18,21).
What are the key properties of 2,4-diamino-5-(2-hydroxy-3,4,5-trimethoxybenzoyl)-1H-pyrimidin-6-one?
2,4-diamino-5-(2-hydroxy-3,4,5-trimethoxybenzoyl)-1H-pyrimidin-6-one has a molecular weight of 336.30 g/mol, XLogP of -0.10, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diamino-5-(2-hydroxy-3,4,5-trimethoxybenzoyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136717412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).