(3aS,5S,7aS)-5-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole

C17H22N4O2S — CID 97460645

IUPAC(3aS,5S,7aS)-5-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
SMILESCc1nc(COC[C@@H]2CC[C@H]3[C@H](CCN3c3ncccn3)O2)cs1
InChIInChI=1S/C17H22N4O2S/c1-12-20-13(11-24-12)9-22-10-14-3-4-15-16(23-14)5-8-21(15)17-18-6-2-7-19-17/h2,6-7,11,14-16H,3-5,8-10H2,1H3/t14-,15-,16-/m0/s1
InChIKeyKYPVKKRIMNIYQG-JYJNAYRXSA-N
MW346.46 g/mol
LogP2.58
Rot. Bonds5

About (3aS,5S,7aS)-5-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole

(3aS,5S,7aS)-5-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole (PubChem CID 97460645) has the molecular formula C17H22N4O2S and a molecular weight of 346.46 g/mol. Its IUPAC name is (3aS,5S,7aS)-5-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole.

Molecular Properties

Compound Name(3aS,5S,7aS)-5-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
PubChem CID97460645
Molecular FormulaC17H22N4O2S
Molecular Weight346.46 g/mol
Exact Mass346.15
IUPAC Name(3aS,5S,7aS)-5-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
SMILESCc1nc(COC[C@@H]2CC[C@H]3[C@H](CCN3c3ncccn3)O2)cs1
InChIInChI=1S/C17H22N4O2S/c1-12-20-13(11-24-12)9-22-10-14-3-4-15-16(23-14)5-8-21(15)17-18-6-2-7-19-17/h2,6-7,11,14-16H,3-5,8-10H2,1H3/t14-,15-,16-/m0/s1
InChIKeyKYPVKKRIMNIYQG-JYJNAYRXSA-N
XLogP2.58
TPSA60.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (3aS,5S,7aS)-5-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,5S,7aS)-5-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
The IUPAC name of (3aS,5S,7aS)-5-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole (CID 97460645) is (3aS,5S,7aS)-5-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole.
What is the SMILES notation for (3aS,5S,7aS)-5-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
The canonical SMILES for (3aS,5S,7aS)-5-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole is Cc1nc(COC[C@@H]2CC[C@H]3[C@H](CCN3c3ncccn3)O2)cs1.
What is the InChIKey of (3aS,5S,7aS)-5-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
The InChIKey is KYPVKKRIMNIYQG-JYJNAYRXSA-N. The full InChI is InChI=1S/C17H22N4O2S/c1-12-20-13(11-24-12)9-22-10-14-3-4-15-16(23-14)5-8-21(15)17-18-6-2-7-19-17/h2,6-7,11,14-16H,3-5,8-10H2,1H3/t14-,15-,16-/m0/s1.
What are the key properties of (3aS,5S,7aS)-5-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
(3aS,5S,7aS)-5-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole has a molecular weight of 346.46 g/mol, XLogP of 2.58, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5S,7aS)-5-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole is sourced from PubChem (CID 97460645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).