4-hydroxy-3-methoxybenzoic acid;5-methyl-1H-pyrimidine-2,4-dione;pyrazine-2-carboxylic acid;pyridine-3-carboxylic acid;thiourea

C25H27N7O10S — CID 161387052

IUPAC4-hydroxy-3-methoxybenzoic acid;5-methyl-1H-pyrimidine-2,4-dione;pyrazine-2-carboxylic acid;pyridine-3-carboxylic acid;thiourea
SMILESCOc1cc(C(=O)O)ccc1O.Cc1c[nH]c(=O)[nH]c1=O.NC(N)=S.O=C(O)c1cccnc1.O=C(O)c1cnccn1
InChIInChI=1S/C8H8O4.C6H5NO2.C5H6N2O2.C5H4N2O2.CH4N2S/c1-12-7-4-5(8(10)11)2-3-6(7)9;8-6(9)5-2-1-3-7-4-5;1-3-2-6-5(9)7-4(3)8;8-5(9)4-3-6-1-2-7-4;2-1(3)4/h2-4,9H,1H3,(H,10,11);1-4H,(H,8,9);2H,1H3,(H2,6,7,8,9);1-3H,(H,8,9);(H4,2,3,4)
InChIKeyVSMICVYJTXQSGF-UHFFFAOYSA-N
MW617.60 g/mol
LogP0.61
Rot. Bonds4

About 4-hydroxy-3-methoxybenzoic acid;5-methyl-1H-pyrimidine-2,4-dione;pyrazine-2-carboxylic acid;pyridine-3-carboxylic acid;thiourea

4-hydroxy-3-methoxybenzoic acid;5-methyl-1H-pyrimidine-2,4-dione;pyrazine-2-carboxylic acid;pyridine-3-carboxylic acid;thiourea (PubChem CID 161387052) has the molecular formula C25H27N7O10S and a molecular weight of 617.60 g/mol. Its IUPAC name is 4-hydroxy-3-methoxybenzoic acid;5-methyl-1H-pyrimidine-2,4-dione;pyrazine-2-carboxylic acid;pyridine-3-carboxylic acid;thiourea.

Molecular Properties

Compound Name4-hydroxy-3-methoxybenzoic acid;5-methyl-1H-pyrimidine-2,4-dione;pyrazine-2-carboxylic acid;pyridine-3-carboxylic acid;thiourea
PubChem CID161387052
Molecular FormulaC25H27N7O10S
Molecular Weight617.60 g/mol
Exact Mass617.15
IUPAC Name4-hydroxy-3-methoxybenzoic acid;5-methyl-1H-pyrimidine-2,4-dione;pyrazine-2-carboxylic acid;pyridine-3-carboxylic acid;thiourea
SMILESCOc1cc(C(=O)O)ccc1O.Cc1c[nH]c(=O)[nH]c1=O.NC(N)=S.O=C(O)c1cccnc1.O=C(O)c1cnccn1
InChIInChI=1S/C8H8O4.C6H5NO2.C5H6N2O2.C5H4N2O2.CH4N2S/c1-12-7-4-5(8(10)11)2-3-6(7)9;8-6(9)5-2-1-3-7-4-5;1-3-2-6-5(9)7-4(3)8;8-5(9)4-3-6-1-2-7-4;2-1(3)4/h2-4,9H,1H3,(H,10,11);1-4H,(H,8,9);2H,1H3,(H2,6,7,8,9);1-3H,(H,8,9);(H4,2,3,4)
InChIKeyVSMICVYJTXQSGF-UHFFFAOYSA-N
XLogP0.61
TPSA297.79 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500617.60
LogP ≤ 50.61
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

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 4-hydroxy-3-methoxybenzoic acid;5-methyl-1H-pyrimidine-2,4-dione;pyrazine-2-carboxylic acid;pyridine-3-carboxylic acid;thiourea?
The IUPAC name of 4-hydroxy-3-methoxybenzoic acid;5-methyl-1H-pyrimidine-2,4-dione;pyrazine-2-carboxylic acid;pyridine-3-carboxylic acid;thiourea (CID 161387052) is 4-hydroxy-3-methoxybenzoic acid;5-methyl-1H-pyrimidine-2,4-dione;pyrazine-2-carboxylic acid;pyridine-3-carboxylic acid;thiourea.
What is the SMILES notation for 4-hydroxy-3-methoxybenzoic acid;5-methyl-1H-pyrimidine-2,4-dione;pyrazine-2-carboxylic acid;pyridine-3-carboxylic acid;thiourea?
The canonical SMILES for 4-hydroxy-3-methoxybenzoic acid;5-methyl-1H-pyrimidine-2,4-dione;pyrazine-2-carboxylic acid;pyridine-3-carboxylic acid;thiourea is COc1cc(C(=O)O)ccc1O.Cc1c[nH]c(=O)[nH]c1=O.NC(N)=S.O=C(O)c1cccnc1.O=C(O)c1cnccn1.
What is the InChIKey of 4-hydroxy-3-methoxybenzoic acid;5-methyl-1H-pyrimidine-2,4-dione;pyrazine-2-carboxylic acid;pyridine-3-carboxylic acid;thiourea?
The InChIKey is VSMICVYJTXQSGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O4.C6H5NO2.C5H6N2O2.C5H4N2O2.CH4N2S/c1-12-7-4-5(8(10)11)2-3-6(7)9;8-6(9)5-2-1-3-7-4-5;1-3-2-6-5(9)7-4(3)8;8-5(9)4-3-6-1-2-7-4;2-1(3)4/h2-4,9H,1H3,(H,10,11);1-4H,(H,8,9);2H,1H3,(H2,6,7,8,9);1-3H,(H,8,9);(H4,2,3,4).
What are the key properties of 4-hydroxy-3-methoxybenzoic acid;5-methyl-1H-pyrimidine-2,4-dione;pyrazine-2-carboxylic acid;pyridine-3-carboxylic acid;thiourea?
4-hydroxy-3-methoxybenzoic acid;5-methyl-1H-pyrimidine-2,4-dione;pyrazine-2-carboxylic acid;pyridine-3-carboxylic acid;thiourea has a molecular weight of 617.60 g/mol, XLogP of 0.61, 4 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-methoxybenzoic acid;5-methyl-1H-pyrimidine-2,4-dione;pyrazine-2-carboxylic acid;pyridine-3-carboxylic acid;thiourea is sourced from PubChem (CID 161387052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).