methyl-[[6-methyl-5-[(2R)-2-methylbutyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]-[2-oxo-2-(propan-2-ylamino)ethyl]azanium

C19H31N4O2S+ — CID 8784815

About methyl-[[6-methyl-5-[(2R)-2-methylbutyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]-[2-oxo-2-(propan-2-ylamino)ethyl]azanium

methyl-[[6-methyl-5-[(2R)-2-methylbutyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]-[2-oxo-2-(propan-2-ylamino)ethyl]azanium (PubChem CID 8784815) has the molecular formula C19H31N4O2S+ and a molecular weight of 379.55 g/mol. Its IUPAC name is methyl-[[6-methyl-5-[(2R)-2-methylbutyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]-[2-oxo-2-(propan-2-ylamino)ethyl]azanium.

Molecular Properties

• Compound Name: methyl-[[6-methyl-5-[(2R)-2-methylbutyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
• PubChem CID: 8784815
• Molecular Formula: C19H31N4O2S+
• Molecular Weight: 379.55 g/mol
• Exact Mass: 379.22
• IUPAC Name: methyl-[[6-methyl-5-[(2R)-2-methylbutyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
• SMILES: CC[C@@H](C)Cc1c(C)sc2nc(C[NH+](C)CC(=O)NC(C)C)[nH]c(=O)c12
• InChI: InChI=1S/C19H30N4O2S/c1-7-12(4)8-14-13(5)26-19-17(14)18(25)21-15(22-19)9-23(6)10-16(24)20-11(2)3/h11-12H,7-10H2,1-6H3,(H,20,24)(H,21,22,25)/p+1/t12-/m1/s1
• InChIKey: MJVYQWZAUDDZMC-GFCCVEGCSA-O
• XLogP: 1.42
• TPSA: 79.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	379.55
LogP ≤ 5	1.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of methyl-[[6-methyl-5-[(2R)-2-methylbutyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]-[2-oxo-2-(propan-2-ylamino)ethyl]azanium?

The IUPAC name of methyl-[[6-methyl-5-[(2R)-2-methylbutyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]-[2-oxo-2-(propan-2-ylamino)ethyl]azanium (CID 8784815) is methyl-[[6-methyl-5-[(2R)-2-methylbutyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]-[2-oxo-2-(propan-2-ylamino)ethyl]azanium.

What is the SMILES notation for methyl-[[6-methyl-5-[(2R)-2-methylbutyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]-[2-oxo-2-(propan-2-ylamino)ethyl]azanium?

The canonical SMILES for methyl-[[6-methyl-5-[(2R)-2-methylbutyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]-[2-oxo-2-(propan-2-ylamino)ethyl]azanium is CC[C@@H](C)Cc1c(C)sc2nc(C[NH+](C)CC(=O)NC(C)C)[nH]c(=O)c12.

What is the InChIKey of methyl-[[6-methyl-5-[(2R)-2-methylbutyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]-[2-oxo-2-(propan-2-ylamino)ethyl]azanium?

The InChIKey is MJVYQWZAUDDZMC-GFCCVEGCSA-O. The full InChI is InChI=1S/C19H30N4O2S/c1-7-12(4)8-14-13(5)26-19-17(14)18(25)21-15(22-19)9-23(6)10-16(24)20-11(2)3/h11-12H,7-10H2,1-6H3,(H,20,24)(H,21,22,25)/p+1/t12-/m1/s1.

What are the key properties of methyl-[[6-methyl-5-[(2R)-2-methylbutyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]-[2-oxo-2-(propan-2-ylamino)ethyl]azanium?

methyl-[[6-methyl-5-[(2R)-2-methylbutyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]-[2-oxo-2-(propan-2-ylamino)ethyl]azanium has a molecular weight of 379.55 g/mol, XLogP of 1.42, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl-[[6-methyl-5-[(2R)-2-methylbutyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl]-[2-oxo-2-(propan-2-ylamino)ethyl]azanium is sourced from PubChem (CID 8784815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).