(4aR,7aS)-6-(5-fluoropyrimidin-2-yl)-7a-phenyl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine;hydrochloride

C16H17ClFN5S — CID 78318758

IUPAC(4aR,7aS)-6-(5-fluoropyrimidin-2-yl)-7a-phenyl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine;hydrochloride
SMILESCl.NC1=N[C@@]2(c3ccccc3)CN(c3ncc(F)cn3)C[C@H]2CS1
InChIInChI=1S/C16H16FN5S.ClH/c17-13-6-19-15(20-7-13)22-8-12-9-23-14(18)21-16(12,10-22)11-4-2-1-3-5-11;/h1-7,12H,8-10H2,(H2,18,21);1H/t12-,16+;/m0./s1
InChIKeyOUUYOATXWGWJFR-CVHDTDHSSA-N
MW365.87 g/mol
LogP2.43
Rot. Bonds2

About (4aR,7aS)-6-(5-fluoropyrimidin-2-yl)-7a-phenyl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine;hydrochloride

(4aR,7aS)-6-(5-fluoropyrimidin-2-yl)-7a-phenyl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine;hydrochloride (PubChem CID 78318758) has the molecular formula C16H17ClFN5S and a molecular weight of 365.87 g/mol. Its IUPAC name is (4aR,7aS)-6-(5-fluoropyrimidin-2-yl)-7a-phenyl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine;hydrochloride.

Molecular Properties

Compound Name(4aR,7aS)-6-(5-fluoropyrimidin-2-yl)-7a-phenyl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine;hydrochloride
PubChem CID78318758
Molecular FormulaC16H17ClFN5S
Molecular Weight365.87 g/mol
Exact Mass365.09
IUPAC Name(4aR,7aS)-6-(5-fluoropyrimidin-2-yl)-7a-phenyl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine;hydrochloride
SMILESCl.NC1=N[C@@]2(c3ccccc3)CN(c3ncc(F)cn3)C[C@H]2CS1
InChIInChI=1S/C16H16FN5S.ClH/c17-13-6-19-15(20-7-13)22-8-12-9-23-14(18)21-16(12,10-22)11-4-2-1-3-5-11;/h1-7,12H,8-10H2,(H2,18,21);1H/t12-,16+;/m0./s1
InChIKeyOUUYOATXWGWJFR-CVHDTDHSSA-N
XLogP2.43
TPSA67.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.87
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4aR,7aS)-6-(5-fluoropyrimidin-2-yl)-7a-phenyl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-6-(5-fluoropyrimidin-2-yl)-7a-phenyl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine;hydrochloride?
The IUPAC name of (4aR,7aS)-6-(5-fluoropyrimidin-2-yl)-7a-phenyl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine;hydrochloride (CID 78318758) is (4aR,7aS)-6-(5-fluoropyrimidin-2-yl)-7a-phenyl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine;hydrochloride.
What is the SMILES notation for (4aR,7aS)-6-(5-fluoropyrimidin-2-yl)-7a-phenyl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine;hydrochloride?
The canonical SMILES for (4aR,7aS)-6-(5-fluoropyrimidin-2-yl)-7a-phenyl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine;hydrochloride is Cl.NC1=N[C@@]2(c3ccccc3)CN(c3ncc(F)cn3)C[C@H]2CS1.
What is the InChIKey of (4aR,7aS)-6-(5-fluoropyrimidin-2-yl)-7a-phenyl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine;hydrochloride?
The InChIKey is OUUYOATXWGWJFR-CVHDTDHSSA-N. The full InChI is InChI=1S/C16H16FN5S.ClH/c17-13-6-19-15(20-7-13)22-8-12-9-23-14(18)21-16(12,10-22)11-4-2-1-3-5-11;/h1-7,12H,8-10H2,(H2,18,21);1H/t12-,16+;/m0./s1.
What are the key properties of (4aR,7aS)-6-(5-fluoropyrimidin-2-yl)-7a-phenyl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine;hydrochloride?
(4aR,7aS)-6-(5-fluoropyrimidin-2-yl)-7a-phenyl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine;hydrochloride has a molecular weight of 365.87 g/mol, XLogP of 2.43, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-6-(5-fluoropyrimidin-2-yl)-7a-phenyl-4,4a,5,7-tetrahydropyrrolo[3,4-d][1,3]thiazin-2-amine;hydrochloride is sourced from PubChem (CID 78318758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).