tert-butyl (2S)-3-methyl-2-(6-methyl-5-morpholin-4-yl-2,4-dioxo-1H-pyrimidin-3-yl)butanoate

C18H29N3O5 — CID 122640291

IUPACtert-butyl (2S)-3-methyl-2-(6-methyl-5-morpholin-4-yl-2,4-dioxo-1H-pyrimidin-3-yl)butanoate
SMILESCc1[nH]c(=O)n([C@H](C(=O)OC(C)(C)C)C(C)C)c(=O)c1N1CCOCC1
InChIInChI=1S/C18H29N3O5/c1-11(2)13(16(23)26-18(4,5)6)21-15(22)14(12(3)19-17(21)24)20-7-9-25-10-8-20/h11,13H,7-10H2,1-6H3,(H,19,24)/t13-/m0/s1
InChIKeyDSOXDVPWMGIPET-ZDUSSCGKSA-N
MW367.45 g/mol
LogP1.22
Rot. Bonds4

About tert-butyl (2S)-3-methyl-2-(6-methyl-5-morpholin-4-yl-2,4-dioxo-1H-pyrimidin-3-yl)butanoate

tert-butyl (2S)-3-methyl-2-(6-methyl-5-morpholin-4-yl-2,4-dioxo-1H-pyrimidin-3-yl)butanoate (PubChem CID 122640291) has the molecular formula C18H29N3O5 and a molecular weight of 367.45 g/mol. Its IUPAC name is tert-butyl (2S)-3-methyl-2-(6-methyl-5-morpholin-4-yl-2,4-dioxo-1H-pyrimidin-3-yl)butanoate.

Molecular Properties

Compound Nametert-butyl (2S)-3-methyl-2-(6-methyl-5-morpholin-4-yl-2,4-dioxo-1H-pyrimidin-3-yl)butanoate
PubChem CID122640291
Molecular FormulaC18H29N3O5
Molecular Weight367.45 g/mol
Exact Mass367.21
IUPAC Nametert-butyl (2S)-3-methyl-2-(6-methyl-5-morpholin-4-yl-2,4-dioxo-1H-pyrimidin-3-yl)butanoate
SMILESCc1[nH]c(=O)n([C@H](C(=O)OC(C)(C)C)C(C)C)c(=O)c1N1CCOCC1
InChIInChI=1S/C18H29N3O5/c1-11(2)13(16(23)26-18(4,5)6)21-15(22)14(12(3)19-17(21)24)20-7-9-25-10-8-20/h11,13H,7-10H2,1-6H3,(H,19,24)/t13-/m0/s1
InChIKeyDSOXDVPWMGIPET-ZDUSSCGKSA-N
XLogP1.22
TPSA93.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-3-methyl-2-(6-methyl-5-morpholin-4-yl-2,4-dioxo-1H-pyrimidin-3-yl)butanoate?
The IUPAC name of tert-butyl (2S)-3-methyl-2-(6-methyl-5-morpholin-4-yl-2,4-dioxo-1H-pyrimidin-3-yl)butanoate (CID 122640291) is tert-butyl (2S)-3-methyl-2-(6-methyl-5-morpholin-4-yl-2,4-dioxo-1H-pyrimidin-3-yl)butanoate.
What is the SMILES notation for tert-butyl (2S)-3-methyl-2-(6-methyl-5-morpholin-4-yl-2,4-dioxo-1H-pyrimidin-3-yl)butanoate?
The canonical SMILES for tert-butyl (2S)-3-methyl-2-(6-methyl-5-morpholin-4-yl-2,4-dioxo-1H-pyrimidin-3-yl)butanoate is Cc1[nH]c(=O)n([C@H](C(=O)OC(C)(C)C)C(C)C)c(=O)c1N1CCOCC1.
What is the InChIKey of tert-butyl (2S)-3-methyl-2-(6-methyl-5-morpholin-4-yl-2,4-dioxo-1H-pyrimidin-3-yl)butanoate?
The InChIKey is DSOXDVPWMGIPET-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H29N3O5/c1-11(2)13(16(23)26-18(4,5)6)21-15(22)14(12(3)19-17(21)24)20-7-9-25-10-8-20/h11,13H,7-10H2,1-6H3,(H,19,24)/t13-/m0/s1.
What are the key properties of tert-butyl (2S)-3-methyl-2-(6-methyl-5-morpholin-4-yl-2,4-dioxo-1H-pyrimidin-3-yl)butanoate?
tert-butyl (2S)-3-methyl-2-(6-methyl-5-morpholin-4-yl-2,4-dioxo-1H-pyrimidin-3-yl)butanoate has a molecular weight of 367.45 g/mol, XLogP of 1.22, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-3-methyl-2-(6-methyl-5-morpholin-4-yl-2,4-dioxo-1H-pyrimidin-3-yl)butanoate is sourced from PubChem (CID 122640291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).