1,3-diethyl-6-hydroxy-5-[(1-methyl-2-phenylpyrrolo[2,3-d]imidazol-5-ylidene)methyl]-2-sulfanylidenepyrimidin-4-one

C21H21N5O2S — CID 174108446

IUPAC1,3-diethyl-6-hydroxy-5-[(1-methyl-2-phenylpyrrolo[2,3-d]imidazol-5-ylidene)methyl]-2-sulfanylidenepyrimidin-4-one
SMILESCCn1c(O)c(C=C2C=c3c(nc(-c4ccccc4)n3C)=N2)c(=O)n(CC)c1=S
InChIInChI=1S/C21H21N5O2S/c1-4-25-19(27)15(20(28)26(5-2)21(25)29)11-14-12-16-17(22-14)23-18(24(16)3)13-9-7-6-8-10-13/h6-12,27H,4-5H2,1-3H3
InChIKeyYZHNRKGOGJZQGA-UHFFFAOYSA-N
MW407.50 g/mol
LogP1.98
Rot. Bonds4

About 1,3-diethyl-6-hydroxy-5-[(1-methyl-2-phenylpyrrolo[2,3-d]imidazol-5-ylidene)methyl]-2-sulfanylidenepyrimidin-4-one

1,3-diethyl-6-hydroxy-5-[(1-methyl-2-phenylpyrrolo[2,3-d]imidazol-5-ylidene)methyl]-2-sulfanylidenepyrimidin-4-one (PubChem CID 174108446) has the molecular formula C21H21N5O2S and a molecular weight of 407.50 g/mol. Its IUPAC name is 1,3-diethyl-6-hydroxy-5-[(1-methyl-2-phenylpyrrolo[2,3-d]imidazol-5-ylidene)methyl]-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name1,3-diethyl-6-hydroxy-5-[(1-methyl-2-phenylpyrrolo[2,3-d]imidazol-5-ylidene)methyl]-2-sulfanylidenepyrimidin-4-one
PubChem CID174108446
Molecular FormulaC21H21N5O2S
Molecular Weight407.50 g/mol
Exact Mass407.14
IUPAC Name1,3-diethyl-6-hydroxy-5-[(1-methyl-2-phenylpyrrolo[2,3-d]imidazol-5-ylidene)methyl]-2-sulfanylidenepyrimidin-4-one
SMILESCCn1c(O)c(C=C2C=c3c(nc(-c4ccccc4)n3C)=N2)c(=O)n(CC)c1=S
InChIInChI=1S/C21H21N5O2S/c1-4-25-19(27)15(20(28)26(5-2)21(25)29)11-14-12-16-17(22-14)23-18(24(16)3)13-9-7-6-8-10-13/h6-12,27H,4-5H2,1-3H3
InChIKeyYZHNRKGOGJZQGA-UHFFFAOYSA-N
XLogP1.98
TPSA77.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 1,3-diethyl-6-hydroxy-5-[(1-methyl-2-phenylpyrrolo[2,3-d]imidazol-5-ylidene)methyl]-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 1,3-diethyl-6-hydroxy-5-[(1-methyl-2-phenylpyrrolo[2,3-d]imidazol-5-ylidene)methyl]-2-sulfanylidenepyrimidin-4-one (CID 174108446) is 1,3-diethyl-6-hydroxy-5-[(1-methyl-2-phenylpyrrolo[2,3-d]imidazol-5-ylidene)methyl]-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 1,3-diethyl-6-hydroxy-5-[(1-methyl-2-phenylpyrrolo[2,3-d]imidazol-5-ylidene)methyl]-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 1,3-diethyl-6-hydroxy-5-[(1-methyl-2-phenylpyrrolo[2,3-d]imidazol-5-ylidene)methyl]-2-sulfanylidenepyrimidin-4-one is CCn1c(O)c(C=C2C=c3c(nc(-c4ccccc4)n3C)=N2)c(=O)n(CC)c1=S.
What is the InChIKey of 1,3-diethyl-6-hydroxy-5-[(1-methyl-2-phenylpyrrolo[2,3-d]imidazol-5-ylidene)methyl]-2-sulfanylidenepyrimidin-4-one?
The InChIKey is YZHNRKGOGJZQGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O2S/c1-4-25-19(27)15(20(28)26(5-2)21(25)29)11-14-12-16-17(22-14)23-18(24(16)3)13-9-7-6-8-10-13/h6-12,27H,4-5H2,1-3H3.
What are the key properties of 1,3-diethyl-6-hydroxy-5-[(1-methyl-2-phenylpyrrolo[2,3-d]imidazol-5-ylidene)methyl]-2-sulfanylidenepyrimidin-4-one?
1,3-diethyl-6-hydroxy-5-[(1-methyl-2-phenylpyrrolo[2,3-d]imidazol-5-ylidene)methyl]-2-sulfanylidenepyrimidin-4-one has a molecular weight of 407.50 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diethyl-6-hydroxy-5-[(1-methyl-2-phenylpyrrolo[2,3-d]imidazol-5-ylidene)methyl]-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 174108446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).