6-amino-5-[(6-amino-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)-(4-methoxyphenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one

C16H16N6O3S2 — CID 2816956

IUPAC6-amino-5-[(6-amino-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)-(4-methoxyphenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCOc1ccc(C(c2c(N)[nH]c(=S)[nH]c2=O)c2c(N)[nH]c(=S)[nH]c2=O)cc1
InChIInChI=1S/C16H16N6O3S2/c1-25-7-4-2-6(3-5-7)8(9-11(17)19-15(26)21-13(9)23)10-12(18)20-16(27)22-14(10)24/h2-5,8H,1H3,(H4,17,19,21,23,26)(H4,18,20,22,24,27)
InChIKeyRLAAZXQROFZCPT-UHFFFAOYSA-N
MW404.48 g/mol
LogP1.53
Rot. Bonds4

About 6-amino-5-[(6-amino-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)-(4-methoxyphenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one

6-amino-5-[(6-amino-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)-(4-methoxyphenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one (PubChem CID 2816956) has the molecular formula C16H16N6O3S2 and a molecular weight of 404.48 g/mol. Its IUPAC name is 6-amino-5-[(6-amino-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)-(4-methoxyphenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one.

Molecular Properties

Compound Name6-amino-5-[(6-amino-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)-(4-methoxyphenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one
PubChem CID2816956
Molecular FormulaC16H16N6O3S2
Molecular Weight404.48 g/mol
Exact Mass404.07
IUPAC Name6-amino-5-[(6-amino-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)-(4-methoxyphenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCOc1ccc(C(c2c(N)[nH]c(=S)[nH]c2=O)c2c(N)[nH]c(=S)[nH]c2=O)cc1
InChIInChI=1S/C16H16N6O3S2/c1-25-7-4-2-6(3-5-7)8(9-11(17)19-15(26)21-13(9)23)10-12(18)20-16(27)22-14(10)24/h2-5,8H,1H3,(H4,17,19,21,23,26)(H4,18,20,22,24,27)
InChIKeyRLAAZXQROFZCPT-UHFFFAOYSA-N
XLogP1.53
TPSA158.57 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.48
LogP ≤ 51.53
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-amino-5-[(6-amino-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)-(4-methoxyphenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one?
The IUPAC name of 6-amino-5-[(6-amino-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)-(4-methoxyphenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one (CID 2816956) is 6-amino-5-[(6-amino-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)-(4-methoxyphenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one.
What is the SMILES notation for 6-amino-5-[(6-amino-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)-(4-methoxyphenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one?
The canonical SMILES for 6-amino-5-[(6-amino-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)-(4-methoxyphenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one is COc1ccc(C(c2c(N)[nH]c(=S)[nH]c2=O)c2c(N)[nH]c(=S)[nH]c2=O)cc1.
What is the InChIKey of 6-amino-5-[(6-amino-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)-(4-methoxyphenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one?
The InChIKey is RLAAZXQROFZCPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N6O3S2/c1-25-7-4-2-6(3-5-7)8(9-11(17)19-15(26)21-13(9)23)10-12(18)20-16(27)22-14(10)24/h2-5,8H,1H3,(H4,17,19,21,23,26)(H4,18,20,22,24,27).
What are the key properties of 6-amino-5-[(6-amino-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)-(4-methoxyphenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one?
6-amino-5-[(6-amino-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)-(4-methoxyphenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one has a molecular weight of 404.48 g/mol, XLogP of 1.53, 4 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-[(6-amino-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)-(4-methoxyphenyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one is sourced from PubChem (CID 2816956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).