[(4S,6S)-6-(hydroxymethyl)-4-methyl-4-(3-pyrimidin-5-ylphenyl)-5,6-dihydro-1,3-thiazin-2-yl]carbamic acid

C17H18N4O3S — CID 68540829

IUPAC[(4S,6S)-6-(hydroxymethyl)-4-methyl-4-(3-pyrimidin-5-ylphenyl)-5,6-dihydro-1,3-thiazin-2-yl]carbamic acid
SMILESC[C@@]1(c2cccc(-c3cncnc3)c2)C[C@@H](CO)SC(NC(=O)O)=N1
InChIInChI=1S/C17H18N4O3S/c1-17(6-14(9-22)25-15(21-17)20-16(23)24)13-4-2-3-11(5-13)12-7-18-10-19-8-12/h2-5,7-8,10,14,22H,6,9H2,1H3,(H,20,21)(H,23,24)/t14-,17-/m0/s1
InChIKeySFTMESGEFMCIGG-YOEHRIQHSA-N
MW358.42 g/mol
LogP2.48
Rot. Bonds3

About [(4S,6S)-6-(hydroxymethyl)-4-methyl-4-(3-pyrimidin-5-ylphenyl)-5,6-dihydro-1,3-thiazin-2-yl]carbamic acid

[(4S,6S)-6-(hydroxymethyl)-4-methyl-4-(3-pyrimidin-5-ylphenyl)-5,6-dihydro-1,3-thiazin-2-yl]carbamic acid (PubChem CID 68540829) has the molecular formula C17H18N4O3S and a molecular weight of 358.42 g/mol. Its IUPAC name is [(4S,6S)-6-(hydroxymethyl)-4-methyl-4-(3-pyrimidin-5-ylphenyl)-5,6-dihydro-1,3-thiazin-2-yl]carbamic acid.

Molecular Properties

Compound Name[(4S,6S)-6-(hydroxymethyl)-4-methyl-4-(3-pyrimidin-5-ylphenyl)-5,6-dihydro-1,3-thiazin-2-yl]carbamic acid
PubChem CID68540829
Molecular FormulaC17H18N4O3S
Molecular Weight358.42 g/mol
Exact Mass358.11
IUPAC Name[(4S,6S)-6-(hydroxymethyl)-4-methyl-4-(3-pyrimidin-5-ylphenyl)-5,6-dihydro-1,3-thiazin-2-yl]carbamic acid
SMILESC[C@@]1(c2cccc(-c3cncnc3)c2)C[C@@H](CO)SC(NC(=O)O)=N1
InChIInChI=1S/C17H18N4O3S/c1-17(6-14(9-22)25-15(21-17)20-16(23)24)13-4-2-3-11(5-13)12-7-18-10-19-8-12/h2-5,7-8,10,14,22H,6,9H2,1H3,(H,20,21)(H,23,24)/t14-,17-/m0/s1
InChIKeySFTMESGEFMCIGG-YOEHRIQHSA-N
XLogP2.48
TPSA107.70 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(4S,6S)-6-(hydroxymethyl)-4-methyl-4-(3-pyrimidin-5-ylphenyl)-5,6-dihydro-1,3-thiazin-2-yl]carbamic acid?
The IUPAC name of [(4S,6S)-6-(hydroxymethyl)-4-methyl-4-(3-pyrimidin-5-ylphenyl)-5,6-dihydro-1,3-thiazin-2-yl]carbamic acid (CID 68540829) is [(4S,6S)-6-(hydroxymethyl)-4-methyl-4-(3-pyrimidin-5-ylphenyl)-5,6-dihydro-1,3-thiazin-2-yl]carbamic acid.
What is the SMILES notation for [(4S,6S)-6-(hydroxymethyl)-4-methyl-4-(3-pyrimidin-5-ylphenyl)-5,6-dihydro-1,3-thiazin-2-yl]carbamic acid?
The canonical SMILES for [(4S,6S)-6-(hydroxymethyl)-4-methyl-4-(3-pyrimidin-5-ylphenyl)-5,6-dihydro-1,3-thiazin-2-yl]carbamic acid is C[C@@]1(c2cccc(-c3cncnc3)c2)C[C@@H](CO)SC(NC(=O)O)=N1.
What is the InChIKey of [(4S,6S)-6-(hydroxymethyl)-4-methyl-4-(3-pyrimidin-5-ylphenyl)-5,6-dihydro-1,3-thiazin-2-yl]carbamic acid?
The InChIKey is SFTMESGEFMCIGG-YOEHRIQHSA-N. The full InChI is InChI=1S/C17H18N4O3S/c1-17(6-14(9-22)25-15(21-17)20-16(23)24)13-4-2-3-11(5-13)12-7-18-10-19-8-12/h2-5,7-8,10,14,22H,6,9H2,1H3,(H,20,21)(H,23,24)/t14-,17-/m0/s1.
What are the key properties of [(4S,6S)-6-(hydroxymethyl)-4-methyl-4-(3-pyrimidin-5-ylphenyl)-5,6-dihydro-1,3-thiazin-2-yl]carbamic acid?
[(4S,6S)-6-(hydroxymethyl)-4-methyl-4-(3-pyrimidin-5-ylphenyl)-5,6-dihydro-1,3-thiazin-2-yl]carbamic acid has a molecular weight of 358.42 g/mol, XLogP of 2.48, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,6S)-6-(hydroxymethyl)-4-methyl-4-(3-pyrimidin-5-ylphenyl)-5,6-dihydro-1,3-thiazin-2-yl]carbamic acid is sourced from PubChem (CID 68540829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).