N-[(3S,4S)-4-methoxy-1,1-dioxothiolan-3-yl]-2-methylpyrimidin-4-amine

C10H15N3O3S — CID 131899295

IUPACN-[(3S,4S)-4-methoxy-1,1-dioxothiolan-3-yl]-2-methylpyrimidin-4-amine
SMILESCO[C@@H]1CS(=O)(=O)C[C@H]1Nc1ccnc(C)n1
InChIInChI=1S/C10H15N3O3S/c1-7-11-4-3-10(12-7)13-8-5-17(14,15)6-9(8)16-2/h3-4,8-9H,5-6H2,1-2H3,(H,11,12,13)/t8-,9-/m1/s1
InChIKeyBKNRQYGORNAGEN-RKDXNWHRSA-N
MW257.31 g/mol
LogP0.01
Rot. Bonds3

About N-[(3S,4S)-4-methoxy-1,1-dioxothiolan-3-yl]-2-methylpyrimidin-4-amine

N-[(3S,4S)-4-methoxy-1,1-dioxothiolan-3-yl]-2-methylpyrimidin-4-amine (PubChem CID 131899295) has the molecular formula C10H15N3O3S and a molecular weight of 257.31 g/mol. Its IUPAC name is N-[(3S,4S)-4-methoxy-1,1-dioxothiolan-3-yl]-2-methylpyrimidin-4-amine.

Molecular Properties

Compound NameN-[(3S,4S)-4-methoxy-1,1-dioxothiolan-3-yl]-2-methylpyrimidin-4-amine
PubChem CID131899295
Molecular FormulaC10H15N3O3S
Molecular Weight257.31 g/mol
Exact Mass257.08
IUPAC NameN-[(3S,4S)-4-methoxy-1,1-dioxothiolan-3-yl]-2-methylpyrimidin-4-amine
SMILESCO[C@@H]1CS(=O)(=O)C[C@H]1Nc1ccnc(C)n1
InChIInChI=1S/C10H15N3O3S/c1-7-11-4-3-10(12-7)13-8-5-17(14,15)6-9(8)16-2/h3-4,8-9H,5-6H2,1-2H3,(H,11,12,13)/t8-,9-/m1/s1
InChIKeyBKNRQYGORNAGEN-RKDXNWHRSA-N
XLogP0.01
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 50.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4S)-4-methoxy-1,1-dioxothiolan-3-yl]-2-methylpyrimidin-4-amine?
The IUPAC name of N-[(3S,4S)-4-methoxy-1,1-dioxothiolan-3-yl]-2-methylpyrimidin-4-amine (CID 131899295) is N-[(3S,4S)-4-methoxy-1,1-dioxothiolan-3-yl]-2-methylpyrimidin-4-amine.
What is the SMILES notation for N-[(3S,4S)-4-methoxy-1,1-dioxothiolan-3-yl]-2-methylpyrimidin-4-amine?
The canonical SMILES for N-[(3S,4S)-4-methoxy-1,1-dioxothiolan-3-yl]-2-methylpyrimidin-4-amine is CO[C@@H]1CS(=O)(=O)C[C@H]1Nc1ccnc(C)n1.
What is the InChIKey of N-[(3S,4S)-4-methoxy-1,1-dioxothiolan-3-yl]-2-methylpyrimidin-4-amine?
The InChIKey is BKNRQYGORNAGEN-RKDXNWHRSA-N. The full InChI is InChI=1S/C10H15N3O3S/c1-7-11-4-3-10(12-7)13-8-5-17(14,15)6-9(8)16-2/h3-4,8-9H,5-6H2,1-2H3,(H,11,12,13)/t8-,9-/m1/s1.
What are the key properties of N-[(3S,4S)-4-methoxy-1,1-dioxothiolan-3-yl]-2-methylpyrimidin-4-amine?
N-[(3S,4S)-4-methoxy-1,1-dioxothiolan-3-yl]-2-methylpyrimidin-4-amine has a molecular weight of 257.31 g/mol, XLogP of 0.01, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4S)-4-methoxy-1,1-dioxothiolan-3-yl]-2-methylpyrimidin-4-amine is sourced from PubChem (CID 131899295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).