2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide

C16H19N5O3S — CID 135464466

IUPAC2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide
SMILESNc1cc(=O)[nH]c(SCC(=O)Nc2ccc(N3CCOCC3)cc2)n1
InChIInChI=1S/C16H19N5O3S/c17-13-9-14(22)20-16(19-13)25-10-15(23)18-11-1-3-12(4-2-11)21-5-7-24-8-6-21/h1-4,9H,5-8,10H2,(H,18,23)(H3,17,19,20,22)
InChIKeyVKHJKTORQMFVFM-UHFFFAOYSA-N
MW361.43 g/mol
LogP0.92
Rot. Bonds5

About 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide

2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide (PubChem CID 135464466) has the molecular formula C16H19N5O3S and a molecular weight of 361.43 g/mol. Its IUPAC name is 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide.

Molecular Properties

Compound Name2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide
PubChem CID135464466
Molecular FormulaC16H19N5O3S
Molecular Weight361.43 g/mol
Exact Mass361.12
IUPAC Name2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide
SMILESNc1cc(=O)[nH]c(SCC(=O)Nc2ccc(N3CCOCC3)cc2)n1
InChIInChI=1S/C16H19N5O3S/c17-13-9-14(22)20-16(19-13)25-10-15(23)18-11-1-3-12(4-2-11)21-5-7-24-8-6-21/h1-4,9H,5-8,10H2,(H,18,23)(H3,17,19,20,22)
InChIKeyVKHJKTORQMFVFM-UHFFFAOYSA-N
XLogP0.92
TPSA113.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.43
LogP ≤ 50.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide?
The IUPAC name of 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide (CID 135464466) is 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide.
What is the SMILES notation for 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide?
The canonical SMILES for 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide is Nc1cc(=O)[nH]c(SCC(=O)Nc2ccc(N3CCOCC3)cc2)n1.
What is the InChIKey of 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide?
The InChIKey is VKHJKTORQMFVFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O3S/c17-13-9-14(22)20-16(19-13)25-10-15(23)18-11-1-3-12(4-2-11)21-5-7-24-8-6-21/h1-4,9H,5-8,10H2,(H,18,23)(H3,17,19,20,22).
What are the key properties of 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide?
2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide has a molecular weight of 361.43 g/mol, XLogP of 0.92, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide is sourced from PubChem (CID 135464466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).