4-[[(3aS,6aR)-4-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]-2-methyl-1,3-thiazole

C15H19N5S — CID 97362596

IUPAC4-[[(3aS,6aR)-4-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]-2-methyl-1,3-thiazole
SMILESCc1nc(CN2CC[C@H]3[C@H]2CCN3c2ncccn2)cs1
InChIInChI=1S/C15H19N5S/c1-11-18-12(10-21-11)9-19-7-3-14-13(19)4-8-20(14)15-16-5-2-6-17-15/h2,5-6,10,13-14H,3-4,7-9H2,1H3/t13-,14+/m1/s1
InChIKeyTZYYEVGCMHJRJX-KGLIPLIRSA-N
MW301.42 g/mol
LogP2.09
Rot. Bonds3

About 4-[[(3aS,6aR)-4-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]-2-methyl-1,3-thiazole

4-[[(3aS,6aR)-4-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]-2-methyl-1,3-thiazole (PubChem CID 97362596) has the molecular formula C15H19N5S and a molecular weight of 301.42 g/mol. Its IUPAC name is 4-[[(3aS,6aR)-4-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]-2-methyl-1,3-thiazole.

Molecular Properties

Compound Name4-[[(3aS,6aR)-4-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]-2-methyl-1,3-thiazole
PubChem CID97362596
Molecular FormulaC15H19N5S
Molecular Weight301.42 g/mol
Exact Mass301.14
IUPAC Name4-[[(3aS,6aR)-4-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]-2-methyl-1,3-thiazole
SMILESCc1nc(CN2CC[C@H]3[C@H]2CCN3c2ncccn2)cs1
InChIInChI=1S/C15H19N5S/c1-11-18-12(10-21-11)9-19-7-3-14-13(19)4-8-20(14)15-16-5-2-6-17-15/h2,5-6,10,13-14H,3-4,7-9H2,1H3/t13-,14+/m1/s1
InChIKeyTZYYEVGCMHJRJX-KGLIPLIRSA-N
XLogP2.09
TPSA45.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.42
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[[(3aS,6aR)-4-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]-2-methyl-1,3-thiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3aS,6aR)-4-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]-2-methyl-1,3-thiazole?
The IUPAC name of 4-[[(3aS,6aR)-4-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]-2-methyl-1,3-thiazole (CID 97362596) is 4-[[(3aS,6aR)-4-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]-2-methyl-1,3-thiazole.
What is the SMILES notation for 4-[[(3aS,6aR)-4-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]-2-methyl-1,3-thiazole?
The canonical SMILES for 4-[[(3aS,6aR)-4-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]-2-methyl-1,3-thiazole is Cc1nc(CN2CC[C@H]3[C@H]2CCN3c2ncccn2)cs1.
What is the InChIKey of 4-[[(3aS,6aR)-4-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]-2-methyl-1,3-thiazole?
The InChIKey is TZYYEVGCMHJRJX-KGLIPLIRSA-N. The full InChI is InChI=1S/C15H19N5S/c1-11-18-12(10-21-11)9-19-7-3-14-13(19)4-8-20(14)15-16-5-2-6-17-15/h2,5-6,10,13-14H,3-4,7-9H2,1H3/t13-,14+/m1/s1.
What are the key properties of 4-[[(3aS,6aR)-4-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]-2-methyl-1,3-thiazole?
4-[[(3aS,6aR)-4-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]-2-methyl-1,3-thiazole has a molecular weight of 301.42 g/mol, XLogP of 2.09, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3aS,6aR)-4-pyrimidin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]methyl]-2-methyl-1,3-thiazole is sourced from PubChem (CID 97362596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).