N-[(3S)-1,1-dioxothiolan-3-yl]-6-ethoxypyrimidine-4-carboxamide

C11H15N3O4S — CID 100668929

IUPACN-[(3S)-1,1-dioxothiolan-3-yl]-6-ethoxypyrimidine-4-carboxamide
SMILESCCOc1cc(C(=O)N[C@H]2CCS(=O)(=O)C2)ncn1
InChIInChI=1S/C11H15N3O4S/c1-2-18-10-5-9(12-7-13-10)11(15)14-8-3-4-19(16,17)6-8/h5,7-8H,2-4,6H2,1H3,(H,14,15)/t8-/m0/s1
InChIKeyHIIPEYNICBTBNJ-QMMMGPOBSA-N
MW285.32 g/mol
LogP-0.21
Rot. Bonds4

About N-[(3S)-1,1-dioxothiolan-3-yl]-6-ethoxypyrimidine-4-carboxamide

N-[(3S)-1,1-dioxothiolan-3-yl]-6-ethoxypyrimidine-4-carboxamide (PubChem CID 100668929) has the molecular formula C11H15N3O4S and a molecular weight of 285.32 g/mol. Its IUPAC name is N-[(3S)-1,1-dioxothiolan-3-yl]-6-ethoxypyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[(3S)-1,1-dioxothiolan-3-yl]-6-ethoxypyrimidine-4-carboxamide
PubChem CID100668929
Molecular FormulaC11H15N3O4S
Molecular Weight285.32 g/mol
Exact Mass285.08
IUPAC NameN-[(3S)-1,1-dioxothiolan-3-yl]-6-ethoxypyrimidine-4-carboxamide
SMILESCCOc1cc(C(=O)N[C@H]2CCS(=O)(=O)C2)ncn1
InChIInChI=1S/C11H15N3O4S/c1-2-18-10-5-9(12-7-13-10)11(15)14-8-3-4-19(16,17)6-8/h5,7-8H,2-4,6H2,1H3,(H,14,15)/t8-/m0/s1
InChIKeyHIIPEYNICBTBNJ-QMMMGPOBSA-N
XLogP-0.21
TPSA98.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 5-0.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-6-ethoxypyrimidine-4-carboxamide?
The IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-6-ethoxypyrimidine-4-carboxamide (CID 100668929) is N-[(3S)-1,1-dioxothiolan-3-yl]-6-ethoxypyrimidine-4-carboxamide.
What is the SMILES notation for N-[(3S)-1,1-dioxothiolan-3-yl]-6-ethoxypyrimidine-4-carboxamide?
The canonical SMILES for N-[(3S)-1,1-dioxothiolan-3-yl]-6-ethoxypyrimidine-4-carboxamide is CCOc1cc(C(=O)N[C@H]2CCS(=O)(=O)C2)ncn1.
What is the InChIKey of N-[(3S)-1,1-dioxothiolan-3-yl]-6-ethoxypyrimidine-4-carboxamide?
The InChIKey is HIIPEYNICBTBNJ-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H15N3O4S/c1-2-18-10-5-9(12-7-13-10)11(15)14-8-3-4-19(16,17)6-8/h5,7-8H,2-4,6H2,1H3,(H,14,15)/t8-/m0/s1.
What are the key properties of N-[(3S)-1,1-dioxothiolan-3-yl]-6-ethoxypyrimidine-4-carboxamide?
N-[(3S)-1,1-dioxothiolan-3-yl]-6-ethoxypyrimidine-4-carboxamide has a molecular weight of 285.32 g/mol, XLogP of -0.21, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1,1-dioxothiolan-3-yl]-6-ethoxypyrimidine-4-carboxamide is sourced from PubChem (CID 100668929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).