(3S)-N-[(2,4-dioxo-1H-pyrimidin-5-yl)methyl]-1-(2-methoxyethyl)pyrrolidine-3-carboxamide

C13H20N4O4 — CID 124907126

IUPAC(3S)-N-[(2,4-dioxo-1H-pyrimidin-5-yl)methyl]-1-(2-methoxyethyl)pyrrolidine-3-carboxamide
SMILESCOCCN1CC[C@H](C(=O)NCc2c[nH]c(=O)[nH]c2=O)C1
InChIInChI=1S/C13H20N4O4/c1-21-5-4-17-3-2-9(8-17)11(18)14-6-10-7-15-13(20)16-12(10)19/h7,9H,2-6,8H2,1H3,(H,14,18)(H2,15,16,19,20)/t9-/m0/s1
InChIKeyWIFNTYJJJDNTGO-VIFPVBQESA-N
MW296.33 g/mol
LogP-1.35
Rot. Bonds6

About (3S)-N-[(2,4-dioxo-1H-pyrimidin-5-yl)methyl]-1-(2-methoxyethyl)pyrrolidine-3-carboxamide

(3S)-N-[(2,4-dioxo-1H-pyrimidin-5-yl)methyl]-1-(2-methoxyethyl)pyrrolidine-3-carboxamide (PubChem CID 124907126) has the molecular formula C13H20N4O4 and a molecular weight of 296.33 g/mol. Its IUPAC name is (3S)-N-[(2,4-dioxo-1H-pyrimidin-5-yl)methyl]-1-(2-methoxyethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(2,4-dioxo-1H-pyrimidin-5-yl)methyl]-1-(2-methoxyethyl)pyrrolidine-3-carboxamide
PubChem CID124907126
Molecular FormulaC13H20N4O4
Molecular Weight296.33 g/mol
Exact Mass296.15
IUPAC Name(3S)-N-[(2,4-dioxo-1H-pyrimidin-5-yl)methyl]-1-(2-methoxyethyl)pyrrolidine-3-carboxamide
SMILESCOCCN1CC[C@H](C(=O)NCc2c[nH]c(=O)[nH]c2=O)C1
InChIInChI=1S/C13H20N4O4/c1-21-5-4-17-3-2-9(8-17)11(18)14-6-10-7-15-13(20)16-12(10)19/h7,9H,2-6,8H2,1H3,(H,14,18)(H2,15,16,19,20)/t9-/m0/s1
InChIKeyWIFNTYJJJDNTGO-VIFPVBQESA-N
XLogP-1.35
TPSA107.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 5-1.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(2,4-dioxo-1H-pyrimidin-5-yl)methyl]-1-(2-methoxyethyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-[(2,4-dioxo-1H-pyrimidin-5-yl)methyl]-1-(2-methoxyethyl)pyrrolidine-3-carboxamide (CID 124907126) is (3S)-N-[(2,4-dioxo-1H-pyrimidin-5-yl)methyl]-1-(2-methoxyethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[(2,4-dioxo-1H-pyrimidin-5-yl)methyl]-1-(2-methoxyethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-[(2,4-dioxo-1H-pyrimidin-5-yl)methyl]-1-(2-methoxyethyl)pyrrolidine-3-carboxamide is COCCN1CC[C@H](C(=O)NCc2c[nH]c(=O)[nH]c2=O)C1.
What is the InChIKey of (3S)-N-[(2,4-dioxo-1H-pyrimidin-5-yl)methyl]-1-(2-methoxyethyl)pyrrolidine-3-carboxamide?
The InChIKey is WIFNTYJJJDNTGO-VIFPVBQESA-N. The full InChI is InChI=1S/C13H20N4O4/c1-21-5-4-17-3-2-9(8-17)11(18)14-6-10-7-15-13(20)16-12(10)19/h7,9H,2-6,8H2,1H3,(H,14,18)(H2,15,16,19,20)/t9-/m0/s1.
What are the key properties of (3S)-N-[(2,4-dioxo-1H-pyrimidin-5-yl)methyl]-1-(2-methoxyethyl)pyrrolidine-3-carboxamide?
(3S)-N-[(2,4-dioxo-1H-pyrimidin-5-yl)methyl]-1-(2-methoxyethyl)pyrrolidine-3-carboxamide has a molecular weight of 296.33 g/mol, XLogP of -1.35, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(2,4-dioxo-1H-pyrimidin-5-yl)methyl]-1-(2-methoxyethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 124907126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).