2-[butan-2-yl-[3-(4-methyl-2-morpholin-4-yl-6-oxo-1H-pyrimidin-5-yl)propanoyl]amino]acetic acid

C18H28N4O5 — CID 137108633

IUPAC2-[butan-2-yl-[3-(4-methyl-2-morpholin-4-yl-6-oxo-1H-pyrimidin-5-yl)propanoyl]amino]acetic acid
SMILESCCC(C)N(CC(=O)O)C(=O)CCc1c(C)nc(N2CCOCC2)[nH]c1=O
InChIInChI=1S/C18H28N4O5/c1-4-12(2)22(11-16(24)25)15(23)6-5-14-13(3)19-18(20-17(14)26)21-7-9-27-10-8-21/h12H,4-11H2,1-3H3,(H,24,25)(H,19,20,26)
InChIKeyKNJYHSQSNMGWSN-UHFFFAOYSA-N
MW380.45 g/mol
LogP0.56
Rot. Bonds8

About 2-[butan-2-yl-[3-(4-methyl-2-morpholin-4-yl-6-oxo-1H-pyrimidin-5-yl)propanoyl]amino]acetic acid

2-[butan-2-yl-[3-(4-methyl-2-morpholin-4-yl-6-oxo-1H-pyrimidin-5-yl)propanoyl]amino]acetic acid (PubChem CID 137108633) has the molecular formula C18H28N4O5 and a molecular weight of 380.45 g/mol. Its IUPAC name is 2-[butan-2-yl-[3-(4-methyl-2-morpholin-4-yl-6-oxo-1H-pyrimidin-5-yl)propanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[butan-2-yl-[3-(4-methyl-2-morpholin-4-yl-6-oxo-1H-pyrimidin-5-yl)propanoyl]amino]acetic acid
PubChem CID137108633
Molecular FormulaC18H28N4O5
Molecular Weight380.45 g/mol
Exact Mass380.21
IUPAC Name2-[butan-2-yl-[3-(4-methyl-2-morpholin-4-yl-6-oxo-1H-pyrimidin-5-yl)propanoyl]amino]acetic acid
SMILESCCC(C)N(CC(=O)O)C(=O)CCc1c(C)nc(N2CCOCC2)[nH]c1=O
InChIInChI=1S/C18H28N4O5/c1-4-12(2)22(11-16(24)25)15(23)6-5-14-13(3)19-18(20-17(14)26)21-7-9-27-10-8-21/h12H,4-11H2,1-3H3,(H,24,25)(H,19,20,26)
InChIKeyKNJYHSQSNMGWSN-UHFFFAOYSA-N
XLogP0.56
TPSA115.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[butan-2-yl-[3-(4-methyl-2-morpholin-4-yl-6-oxo-1H-pyrimidin-5-yl)propanoyl]amino]acetic acid?
The IUPAC name of 2-[butan-2-yl-[3-(4-methyl-2-morpholin-4-yl-6-oxo-1H-pyrimidin-5-yl)propanoyl]amino]acetic acid (CID 137108633) is 2-[butan-2-yl-[3-(4-methyl-2-morpholin-4-yl-6-oxo-1H-pyrimidin-5-yl)propanoyl]amino]acetic acid.
What is the SMILES notation for 2-[butan-2-yl-[3-(4-methyl-2-morpholin-4-yl-6-oxo-1H-pyrimidin-5-yl)propanoyl]amino]acetic acid?
The canonical SMILES for 2-[butan-2-yl-[3-(4-methyl-2-morpholin-4-yl-6-oxo-1H-pyrimidin-5-yl)propanoyl]amino]acetic acid is CCC(C)N(CC(=O)O)C(=O)CCc1c(C)nc(N2CCOCC2)[nH]c1=O.
What is the InChIKey of 2-[butan-2-yl-[3-(4-methyl-2-morpholin-4-yl-6-oxo-1H-pyrimidin-5-yl)propanoyl]amino]acetic acid?
The InChIKey is KNJYHSQSNMGWSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O5/c1-4-12(2)22(11-16(24)25)15(23)6-5-14-13(3)19-18(20-17(14)26)21-7-9-27-10-8-21/h12H,4-11H2,1-3H3,(H,24,25)(H,19,20,26).
What are the key properties of 2-[butan-2-yl-[3-(4-methyl-2-morpholin-4-yl-6-oxo-1H-pyrimidin-5-yl)propanoyl]amino]acetic acid?
2-[butan-2-yl-[3-(4-methyl-2-morpholin-4-yl-6-oxo-1H-pyrimidin-5-yl)propanoyl]amino]acetic acid has a molecular weight of 380.45 g/mol, XLogP of 0.56, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butan-2-yl-[3-(4-methyl-2-morpholin-4-yl-6-oxo-1H-pyrimidin-5-yl)propanoyl]amino]acetic acid is sourced from PubChem (CID 137108633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).