1-O-(2-hydroxyethyl) 5-O-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]ethyl] 2-ethyl-2,4,4-trimethylpentanedioate

C20H32N4O7 — CID 167428305

IUPAC1-O-(2-hydroxyethyl) 5-O-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]ethyl] 2-ethyl-2,4,4-trimethylpentanedioate
SMILESCCC(C)(CC(C)(C)C(=O)OCCNC(=O)Nc1nc(C)cc(=O)[nH]1)C(=O)OCCO
InChIInChI=1S/C20H32N4O7/c1-6-20(5,16(28)31-10-8-25)12-19(3,4)15(27)30-9-7-21-18(29)24-17-22-13(2)11-14(26)23-17/h11,25H,6-10,12H2,1-5H3,(H3,21,22,23,24,26,29)
InChIKeyBZABNOBASSOXNA-UHFFFAOYSA-N
MW440.50 g/mol
LogP1.11
Rot. Bonds11

About 1-O-(2-hydroxyethyl) 5-O-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]ethyl] 2-ethyl-2,4,4-trimethylpentanedioate

1-O-(2-hydroxyethyl) 5-O-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]ethyl] 2-ethyl-2,4,4-trimethylpentanedioate (PubChem CID 167428305) has the molecular formula C20H32N4O7 and a molecular weight of 440.50 g/mol. Its IUPAC name is 1-O-(2-hydroxyethyl) 5-O-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]ethyl] 2-ethyl-2,4,4-trimethylpentanedioate.

Molecular Properties

Compound Name1-O-(2-hydroxyethyl) 5-O-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]ethyl] 2-ethyl-2,4,4-trimethylpentanedioate
PubChem CID167428305
Molecular FormulaC20H32N4O7
Molecular Weight440.50 g/mol
Exact Mass440.23
IUPAC Name1-O-(2-hydroxyethyl) 5-O-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]ethyl] 2-ethyl-2,4,4-trimethylpentanedioate
SMILESCCC(C)(CC(C)(C)C(=O)OCCNC(=O)Nc1nc(C)cc(=O)[nH]1)C(=O)OCCO
InChIInChI=1S/C20H32N4O7/c1-6-20(5,16(28)31-10-8-25)12-19(3,4)15(27)30-9-7-21-18(29)24-17-22-13(2)11-14(26)23-17/h11,25H,6-10,12H2,1-5H3,(H3,21,22,23,24,26,29)
InChIKeyBZABNOBASSOXNA-UHFFFAOYSA-N
XLogP1.11
TPSA159.71 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 51.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]ethyl 4-carbamoyl-2,2,4-trimethylhexanoate
CID 137304335

Frequently Asked Questions

What is the IUPAC name of 1-O-(2-hydroxyethyl) 5-O-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]ethyl] 2-ethyl-2,4,4-trimethylpentanedioate?
The IUPAC name of 1-O-(2-hydroxyethyl) 5-O-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]ethyl] 2-ethyl-2,4,4-trimethylpentanedioate (CID 167428305) is 1-O-(2-hydroxyethyl) 5-O-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]ethyl] 2-ethyl-2,4,4-trimethylpentanedioate.
What is the SMILES notation for 1-O-(2-hydroxyethyl) 5-O-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]ethyl] 2-ethyl-2,4,4-trimethylpentanedioate?
The canonical SMILES for 1-O-(2-hydroxyethyl) 5-O-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]ethyl] 2-ethyl-2,4,4-trimethylpentanedioate is CCC(C)(CC(C)(C)C(=O)OCCNC(=O)Nc1nc(C)cc(=O)[nH]1)C(=O)OCCO.
What is the InChIKey of 1-O-(2-hydroxyethyl) 5-O-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]ethyl] 2-ethyl-2,4,4-trimethylpentanedioate?
The InChIKey is BZABNOBASSOXNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O7/c1-6-20(5,16(28)31-10-8-25)12-19(3,4)15(27)30-9-7-21-18(29)24-17-22-13(2)11-14(26)23-17/h11,25H,6-10,12H2,1-5H3,(H3,21,22,23,24,26,29).
What are the key properties of 1-O-(2-hydroxyethyl) 5-O-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]ethyl] 2-ethyl-2,4,4-trimethylpentanedioate?
1-O-(2-hydroxyethyl) 5-O-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]ethyl] 2-ethyl-2,4,4-trimethylpentanedioate has a molecular weight of 440.50 g/mol, XLogP of 1.11, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2-hydroxyethyl) 5-O-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)carbamoylamino]ethyl] 2-ethyl-2,4,4-trimethylpentanedioate is sourced from PubChem (CID 167428305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).