2-methylpropyl (2S)-3-methyl-2-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)butanoate

C14H22N2O4 — CID 145172897

IUPAC2-methylpropyl (2S)-3-methyl-2-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)butanoate
SMILESCc1cc(=O)n([C@H](C(=O)OCC(C)C)C(C)C)c(=O)[nH]1
InChIInChI=1S/C14H22N2O4/c1-8(2)7-20-13(18)12(9(3)4)16-11(17)6-10(5)15-14(16)19/h6,8-9,12H,7H2,1-5H3,(H,15,19)/t12-/m0/s1
InChIKeyJEBQBNWJUPWLRA-LBPRGKRZSA-N
MW282.34 g/mol
LogP1.24
Rot. Bonds5

About 2-methylpropyl (2S)-3-methyl-2-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)butanoate

2-methylpropyl (2S)-3-methyl-2-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)butanoate (PubChem CID 145172897) has the molecular formula C14H22N2O4 and a molecular weight of 282.34 g/mol. Its IUPAC name is 2-methylpropyl (2S)-3-methyl-2-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)butanoate.

Molecular Properties

Compound Name2-methylpropyl (2S)-3-methyl-2-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)butanoate
PubChem CID145172897
Molecular FormulaC14H22N2O4
Molecular Weight282.34 g/mol
Exact Mass282.16
IUPAC Name2-methylpropyl (2S)-3-methyl-2-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)butanoate
SMILESCc1cc(=O)n([C@H](C(=O)OCC(C)C)C(C)C)c(=O)[nH]1
InChIInChI=1S/C14H22N2O4/c1-8(2)7-20-13(18)12(9(3)4)16-11(17)6-10(5)15-14(16)19/h6,8-9,12H,7H2,1-5H3,(H,15,19)/t12-/m0/s1
InChIKeyJEBQBNWJUPWLRA-LBPRGKRZSA-N
XLogP1.24
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Isopropyl 2-(6-methyl-2,4-dioxo-1,2,3,4-tetrahydro-pyrimidin-1-yl)acetate
CID 12129795
(6-Methyl-2,4-dioxo-1,2,3,4-tetrahydro-3-pyrimidinyl)acetic acid methyl ester
CID 15047492
Ethyl (6-methyl-2,4-dioxo-1,2,3,4-tetrahydro-3-pyrimidinyl)-acetate
CID 23244914
Tert-butyl 2-(6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)acetate
CID 86622925
tert-butyl 2-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)acetate
CID 91170452
3-methyl-2-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)butanoic acid
CID 122640246
3-methyl-2-(6-methyl-5-morpholin-4-yl-2,4-dioxo-1H-pyrimidin-3-yl)butanoic acid
CID 122640252
(2S)-3-methyl-2-(6-methyl-5-morpholin-4-yl-2,4-dioxo-1H-pyrimidin-3-yl)butanoic acid
CID 122640267
tert-butyl 3-methyl-2-(6-methyl-5-morpholin-4-yl-2,4-dioxo-1H-pyrimidin-3-yl)butanoate
CID 122640289
tert-butyl (2S)-3-methyl-2-(6-methyl-5-morpholin-4-yl-2,4-dioxo-1H-pyrimidin-3-yl)butanoate
CID 122640291
2-methylpropyl (2S)-3-methyl-2-(6-methyl-5-morpholin-4-yl-2,4-dioxo-1H-pyrimidin-3-yl)butanoate
CID 145172890
2-methylpropyl (2S)-2-(5-bromo-6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)-3-methylbutanoate
CID 145172895

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl (2S)-3-methyl-2-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)butanoate?
The IUPAC name of 2-methylpropyl (2S)-3-methyl-2-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)butanoate (CID 145172897) is 2-methylpropyl (2S)-3-methyl-2-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)butanoate.
What is the SMILES notation for 2-methylpropyl (2S)-3-methyl-2-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)butanoate?
The canonical SMILES for 2-methylpropyl (2S)-3-methyl-2-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)butanoate is Cc1cc(=O)n([C@H](C(=O)OCC(C)C)C(C)C)c(=O)[nH]1.
What is the InChIKey of 2-methylpropyl (2S)-3-methyl-2-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)butanoate?
The InChIKey is JEBQBNWJUPWLRA-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H22N2O4/c1-8(2)7-20-13(18)12(9(3)4)16-11(17)6-10(5)15-14(16)19/h6,8-9,12H,7H2,1-5H3,(H,15,19)/t12-/m0/s1.
What are the key properties of 2-methylpropyl (2S)-3-methyl-2-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)butanoate?
2-methylpropyl (2S)-3-methyl-2-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)butanoate has a molecular weight of 282.34 g/mol, XLogP of 1.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl (2S)-3-methyl-2-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)butanoate is sourced from PubChem (CID 145172897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).