2-(6-amino-4-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanyl-N-naphthalen-1-ylpropanamide

C20H20N4O2S — CID 3153400

IUPAC2-(6-amino-4-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanyl-N-naphthalen-1-ylpropanamide
SMILESC=CCn1c(N)cc(=O)nc1SC(C)C(=O)Nc1cccc2ccccc12
InChIInChI=1S/C20H20N4O2S/c1-3-11-24-17(21)12-18(25)23-20(24)27-13(2)19(26)22-16-10-6-8-14-7-4-5-9-15(14)16/h3-10,12-13H,1,11,21H2,2H3,(H,22,26)
InChIKeyIZMUFTKLFCBJMM-UHFFFAOYSA-N
MW380.47 g/mol
LogP3.28
Rot. Bonds6

About 2-(6-amino-4-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanyl-N-naphthalen-1-ylpropanamide

2-(6-amino-4-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanyl-N-naphthalen-1-ylpropanamide (PubChem CID 3153400) has the molecular formula C20H20N4O2S and a molecular weight of 380.47 g/mol. Its IUPAC name is 2-(6-amino-4-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanyl-N-naphthalen-1-ylpropanamide.

Molecular Properties

Compound Name2-(6-amino-4-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanyl-N-naphthalen-1-ylpropanamide
PubChem CID3153400
Molecular FormulaC20H20N4O2S
Molecular Weight380.47 g/mol
Exact Mass380.13
IUPAC Name2-(6-amino-4-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanyl-N-naphthalen-1-ylpropanamide
SMILESC=CCn1c(N)cc(=O)nc1SC(C)C(=O)Nc1cccc2ccccc12
InChIInChI=1S/C20H20N4O2S/c1-3-11-24-17(21)12-18(25)23-20(24)27-13(2)19(26)22-16-10-6-8-14-7-4-5-9-15(14)16/h3-10,12-13H,1,11,21H2,2H3,(H,22,26)
InChIKeyIZMUFTKLFCBJMM-UHFFFAOYSA-N
XLogP3.28
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(6-amino-4-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanyl-N-naphthalen-1-ylpropanamide?
The IUPAC name of 2-(6-amino-4-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanyl-N-naphthalen-1-ylpropanamide (CID 3153400) is 2-(6-amino-4-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanyl-N-naphthalen-1-ylpropanamide.
What is the SMILES notation for 2-(6-amino-4-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanyl-N-naphthalen-1-ylpropanamide?
The canonical SMILES for 2-(6-amino-4-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanyl-N-naphthalen-1-ylpropanamide is C=CCn1c(N)cc(=O)nc1SC(C)C(=O)Nc1cccc2ccccc12.
What is the InChIKey of 2-(6-amino-4-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanyl-N-naphthalen-1-ylpropanamide?
The InChIKey is IZMUFTKLFCBJMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O2S/c1-3-11-24-17(21)12-18(25)23-20(24)27-13(2)19(26)22-16-10-6-8-14-7-4-5-9-15(14)16/h3-10,12-13H,1,11,21H2,2H3,(H,22,26).
What are the key properties of 2-(6-amino-4-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanyl-N-naphthalen-1-ylpropanamide?
2-(6-amino-4-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanyl-N-naphthalen-1-ylpropanamide has a molecular weight of 380.47 g/mol, XLogP of 3.28, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-amino-4-oxo-1-prop-2-enylpyrimidin-2-yl)sulfanyl-N-naphthalen-1-ylpropanamide is sourced from PubChem (CID 3153400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).