6-amino-1H-pyrimidin-2-one;chromen-2-one;5-methyl-1H-pyrimidine-2,4-dione;1H-pyrimidine-2,4-dione;thiomorpholine

C26H30N8O7S — CID 173098582

IUPAC6-amino-1H-pyrimidin-2-one;chromen-2-one;5-methyl-1H-pyrimidine-2,4-dione;1H-pyrimidine-2,4-dione;thiomorpholine
SMILESC1CSCCN1.Cc1c[nH]c(=O)[nH]c1=O.Nc1ccnc(=O)[nH]1.O=c1cc[nH]c(=O)[nH]1.O=c1ccc2ccccc2o1
InChIInChI=1S/C9H6O2.C5H6N2O2.C4H5N3O.C4H4N2O2.C4H9NS/c10-9-6-5-7-3-1-2-4-8(7)11-9;1-3-2-6-5(9)7-4(3)8;5-3-1-2-6-4(8)7-3;7-3-1-2-5-4(8)6-3;1-3-6-4-2-5-1/h1-6H;2H,1H3,(H2,6,7,8,9);1-2H,(H3,5,6,7,8);1-2H,(H2,5,6,7,8);5H,1-4H2
InChIKeyXXTKTLFHZBHPIL-UHFFFAOYSA-N
MW598.64 g/mol
LogP-0.10
Rot. Bonds

About 6-amino-1H-pyrimidin-2-one;chromen-2-one;5-methyl-1H-pyrimidine-2,4-dione;1H-pyrimidine-2,4-dione;thiomorpholine

6-amino-1H-pyrimidin-2-one;chromen-2-one;5-methyl-1H-pyrimidine-2,4-dione;1H-pyrimidine-2,4-dione;thiomorpholine (PubChem CID 173098582) has the molecular formula C26H30N8O7S and a molecular weight of 598.64 g/mol. Its IUPAC name is 6-amino-1H-pyrimidin-2-one;chromen-2-one;5-methyl-1H-pyrimidine-2,4-dione;1H-pyrimidine-2,4-dione;thiomorpholine.

Molecular Properties

Compound Name6-amino-1H-pyrimidin-2-one;chromen-2-one;5-methyl-1H-pyrimidine-2,4-dione;1H-pyrimidine-2,4-dione;thiomorpholine
PubChem CID173098582
Molecular FormulaC26H30N8O7S
Molecular Weight598.64 g/mol
Exact Mass598.20
IUPAC Name6-amino-1H-pyrimidin-2-one;chromen-2-one;5-methyl-1H-pyrimidine-2,4-dione;1H-pyrimidine-2,4-dione;thiomorpholine
SMILESC1CSCCN1.Cc1c[nH]c(=O)[nH]c1=O.Nc1ccnc(=O)[nH]1.O=c1cc[nH]c(=O)[nH]1.O=c1ccc2ccccc2o1
InChIInChI=1S/C9H6O2.C5H6N2O2.C4H5N3O.C4H4N2O2.C4H9NS/c10-9-6-5-7-3-1-2-4-8(7)11-9;1-3-2-6-5(9)7-4(3)8;5-3-1-2-6-4(8)7-3;7-3-1-2-5-4(8)6-3;1-3-6-4-2-5-1/h1-6H;2H,1H3,(H2,6,7,8,9);1-2H,(H3,5,6,7,8);1-2H,(H2,5,6,7,8);5H,1-4H2
InChIKeyXXTKTLFHZBHPIL-UHFFFAOYSA-N
XLogP-0.10
TPSA245.45 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500598.64
LogP ≤ 5-0.10
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-amino-1H-pyrimidin-2-one;chromen-2-one;5-methyl-1H-pyrimidine-2,4-dione;1H-pyrimidine-2,4-dione;thiomorpholine?
The IUPAC name of 6-amino-1H-pyrimidin-2-one;chromen-2-one;5-methyl-1H-pyrimidine-2,4-dione;1H-pyrimidine-2,4-dione;thiomorpholine (CID 173098582) is 6-amino-1H-pyrimidin-2-one;chromen-2-one;5-methyl-1H-pyrimidine-2,4-dione;1H-pyrimidine-2,4-dione;thiomorpholine.
What is the SMILES notation for 6-amino-1H-pyrimidin-2-one;chromen-2-one;5-methyl-1H-pyrimidine-2,4-dione;1H-pyrimidine-2,4-dione;thiomorpholine?
The canonical SMILES for 6-amino-1H-pyrimidin-2-one;chromen-2-one;5-methyl-1H-pyrimidine-2,4-dione;1H-pyrimidine-2,4-dione;thiomorpholine is C1CSCCN1.Cc1c[nH]c(=O)[nH]c1=O.Nc1ccnc(=O)[nH]1.O=c1cc[nH]c(=O)[nH]1.O=c1ccc2ccccc2o1.
What is the InChIKey of 6-amino-1H-pyrimidin-2-one;chromen-2-one;5-methyl-1H-pyrimidine-2,4-dione;1H-pyrimidine-2,4-dione;thiomorpholine?
The InChIKey is XXTKTLFHZBHPIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6O2.C5H6N2O2.C4H5N3O.C4H4N2O2.C4H9NS/c10-9-6-5-7-3-1-2-4-8(7)11-9;1-3-2-6-5(9)7-4(3)8;5-3-1-2-6-4(8)7-3;7-3-1-2-5-4(8)6-3;1-3-6-4-2-5-1/h1-6H;2H,1H3,(H2,6,7,8,9);1-2H,(H3,5,6,7,8);1-2H,(H2,5,6,7,8);5H,1-4H2.
What are the key properties of 6-amino-1H-pyrimidin-2-one;chromen-2-one;5-methyl-1H-pyrimidine-2,4-dione;1H-pyrimidine-2,4-dione;thiomorpholine?
6-amino-1H-pyrimidin-2-one;chromen-2-one;5-methyl-1H-pyrimidine-2,4-dione;1H-pyrimidine-2,4-dione;thiomorpholine has a molecular weight of 598.64 g/mol, XLogP of -0.10, 0 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1H-pyrimidin-2-one;chromen-2-one;5-methyl-1H-pyrimidine-2,4-dione;1H-pyrimidine-2,4-dione;thiomorpholine is sourced from PubChem (CID 173098582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).