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

C16H25N5O4 — CID 56708454

IUPAC(2S,4R)-4-amino-N,N-diethyl-1-[2-(3-methyl-2,4-dioxo-1H-pyrimidin-5-yl)acetyl]pyrrolidine-2-carboxamide
SMILESCCN(CC)C(=O)[C@@H]1C[C@@H](N)CN1C(=O)Cc1c[nH]c(=O)n(C)c1=O
InChIInChI=1S/C16H25N5O4/c1-4-20(5-2)15(24)12-7-11(17)9-21(12)13(22)6-10-8-18-16(25)19(3)14(10)23/h8,11-12H,4-7,9,17H2,1-3H3,(H,18,25)/t11-,12+/m1/s1
InChIKeyZFMIBMQWOIIYPQ-NEPJUHHUSA-N
MW351.41 g/mol
LogP-1.59
Rot. Bonds5

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

(2S,4R)-4-amino-N,N-diethyl-1-[2-(3-methyl-2,4-dioxo-1H-pyrimidin-5-yl)acetyl]pyrrolidine-2-carboxamide (PubChem CID 56708454) has the molecular formula C16H25N5O4 and a molecular weight of 351.41 g/mol. Its IUPAC name is (2S,4R)-4-amino-N,N-diethyl-1-[2-(3-methyl-2,4-dioxo-1H-pyrimidin-5-yl)acetyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-amino-N,N-diethyl-1-[2-(3-methyl-2,4-dioxo-1H-pyrimidin-5-yl)acetyl]pyrrolidine-2-carboxamide
PubChem CID56708454
Molecular FormulaC16H25N5O4
Molecular Weight351.41 g/mol
Exact Mass351.19
IUPAC Name(2S,4R)-4-amino-N,N-diethyl-1-[2-(3-methyl-2,4-dioxo-1H-pyrimidin-5-yl)acetyl]pyrrolidine-2-carboxamide
SMILESCCN(CC)C(=O)[C@@H]1C[C@@H](N)CN1C(=O)Cc1c[nH]c(=O)n(C)c1=O
InChIInChI=1S/C16H25N5O4/c1-4-20(5-2)15(24)12-7-11(17)9-21(12)13(22)6-10-8-18-16(25)19(3)14(10)23/h8,11-12H,4-7,9,17H2,1-3H3,(H,18,25)/t11-,12+/m1/s1
InChIKeyZFMIBMQWOIIYPQ-NEPJUHHUSA-N
XLogP-1.59
TPSA121.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 5-1.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-amino-N,N-diethyl-1-[2-(3-methyl-2,4-dioxo-1H-pyrimidin-5-yl)acetyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-amino-N,N-diethyl-1-[2-(3-methyl-2,4-dioxo-1H-pyrimidin-5-yl)acetyl]pyrrolidine-2-carboxamide (CID 56708454) is (2S,4R)-4-amino-N,N-diethyl-1-[2-(3-methyl-2,4-dioxo-1H-pyrimidin-5-yl)acetyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-amino-N,N-diethyl-1-[2-(3-methyl-2,4-dioxo-1H-pyrimidin-5-yl)acetyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-amino-N,N-diethyl-1-[2-(3-methyl-2,4-dioxo-1H-pyrimidin-5-yl)acetyl]pyrrolidine-2-carboxamide is CCN(CC)C(=O)[C@@H]1C[C@@H](N)CN1C(=O)Cc1c[nH]c(=O)n(C)c1=O.
What is the InChIKey of (2S,4R)-4-amino-N,N-diethyl-1-[2-(3-methyl-2,4-dioxo-1H-pyrimidin-5-yl)acetyl]pyrrolidine-2-carboxamide?
The InChIKey is ZFMIBMQWOIIYPQ-NEPJUHHUSA-N. The full InChI is InChI=1S/C16H25N5O4/c1-4-20(5-2)15(24)12-7-11(17)9-21(12)13(22)6-10-8-18-16(25)19(3)14(10)23/h8,11-12H,4-7,9,17H2,1-3H3,(H,18,25)/t11-,12+/m1/s1.
What are the key properties of (2S,4R)-4-amino-N,N-diethyl-1-[2-(3-methyl-2,4-dioxo-1H-pyrimidin-5-yl)acetyl]pyrrolidine-2-carboxamide?
(2S,4R)-4-amino-N,N-diethyl-1-[2-(3-methyl-2,4-dioxo-1H-pyrimidin-5-yl)acetyl]pyrrolidine-2-carboxamide has a molecular weight of 351.41 g/mol, XLogP of -1.59, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-amino-N,N-diethyl-1-[2-(3-methyl-2,4-dioxo-1H-pyrimidin-5-yl)acetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 56708454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).