2-(pyrimidin-2-ylamino)ethyl (3R,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate

C14H18N4O3S — CID 95303661

IUPAC2-(pyrimidin-2-ylamino)ethyl (3R,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
SMILESC[C@]12CCC(=O)N1[C@H](C(=O)OCCNc1ncccn1)CS2
InChIInChI=1S/C14H18N4O3S/c1-14-4-3-11(19)18(14)10(9-22-14)12(20)21-8-7-17-13-15-5-2-6-16-13/h2,5-6,10H,3-4,7-9H2,1H3,(H,15,16,17)/t10-,14-/m0/s1
InChIKeyYOJJOUMKRQSUOK-HZMBPMFUSA-N
MW322.39 g/mol
LogP0.89
Rot. Bonds5

About 2-(pyrimidin-2-ylamino)ethyl (3R,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate

2-(pyrimidin-2-ylamino)ethyl (3R,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate (PubChem CID 95303661) has the molecular formula C14H18N4O3S and a molecular weight of 322.39 g/mol. Its IUPAC name is 2-(pyrimidin-2-ylamino)ethyl (3R,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate.

Molecular Properties

Compound Name2-(pyrimidin-2-ylamino)ethyl (3R,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
PubChem CID95303661
Molecular FormulaC14H18N4O3S
Molecular Weight322.39 g/mol
Exact Mass322.11
IUPAC Name2-(pyrimidin-2-ylamino)ethyl (3R,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
SMILESC[C@]12CCC(=O)N1[C@H](C(=O)OCCNc1ncccn1)CS2
InChIInChI=1S/C14H18N4O3S/c1-14-4-3-11(19)18(14)10(9-22-14)12(20)21-8-7-17-13-15-5-2-6-16-13/h2,5-6,10H,3-4,7-9H2,1H3,(H,15,16,17)/t10-,14-/m0/s1
InChIKeyYOJJOUMKRQSUOK-HZMBPMFUSA-N
XLogP0.89
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(pyrimidin-2-ylamino)ethyl (3R,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate?
The IUPAC name of 2-(pyrimidin-2-ylamino)ethyl (3R,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate (CID 95303661) is 2-(pyrimidin-2-ylamino)ethyl (3R,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate.
What is the SMILES notation for 2-(pyrimidin-2-ylamino)ethyl (3R,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate?
The canonical SMILES for 2-(pyrimidin-2-ylamino)ethyl (3R,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate is C[C@]12CCC(=O)N1[C@H](C(=O)OCCNc1ncccn1)CS2.
What is the InChIKey of 2-(pyrimidin-2-ylamino)ethyl (3R,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate?
The InChIKey is YOJJOUMKRQSUOK-HZMBPMFUSA-N. The full InChI is InChI=1S/C14H18N4O3S/c1-14-4-3-11(19)18(14)10(9-22-14)12(20)21-8-7-17-13-15-5-2-6-16-13/h2,5-6,10H,3-4,7-9H2,1H3,(H,15,16,17)/t10-,14-/m0/s1.
What are the key properties of 2-(pyrimidin-2-ylamino)ethyl (3R,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate?
2-(pyrimidin-2-ylamino)ethyl (3R,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate has a molecular weight of 322.39 g/mol, XLogP of 0.89, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(pyrimidin-2-ylamino)ethyl (3R,7aS)-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate is sourced from PubChem (CID 95303661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).