N-[[(3S)-1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]methyl]-2-pyridin-4-ylpyrimidine-5-carboxamide

C18H21N5O3 — CID 125177385

IUPACN-[[(3S)-1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]methyl]-2-pyridin-4-ylpyrimidine-5-carboxamide
SMILESCOCCN1C[C@H](CNC(=O)c2cnc(-c3ccncc3)nc2)CC1=O
InChIInChI=1S/C18H21N5O3/c1-26-7-6-23-12-13(8-16(23)24)9-22-18(25)15-10-20-17(21-11-15)14-2-4-19-5-3-14/h2-5,10-11,13H,6-9,12H2,1H3,(H,22,25)/t13-/m0/s1
InChIKeyPOEGHZKYPZXCQV-ZDUSSCGKSA-N
MW355.40 g/mol
LogP0.76
Rot. Bonds7

About N-[[(3S)-1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]methyl]-2-pyridin-4-ylpyrimidine-5-carboxamide

N-[[(3S)-1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]methyl]-2-pyridin-4-ylpyrimidine-5-carboxamide (PubChem CID 125177385) has the molecular formula C18H21N5O3 and a molecular weight of 355.40 g/mol. Its IUPAC name is N-[[(3S)-1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]methyl]-2-pyridin-4-ylpyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[[(3S)-1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]methyl]-2-pyridin-4-ylpyrimidine-5-carboxamide
PubChem CID125177385
Molecular FormulaC18H21N5O3
Molecular Weight355.40 g/mol
Exact Mass355.16
IUPAC NameN-[[(3S)-1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]methyl]-2-pyridin-4-ylpyrimidine-5-carboxamide
SMILESCOCCN1C[C@H](CNC(=O)c2cnc(-c3ccncc3)nc2)CC1=O
InChIInChI=1S/C18H21N5O3/c1-26-7-6-23-12-13(8-16(23)24)9-22-18(25)15-10-20-17(21-11-15)14-2-4-19-5-3-14/h2-5,10-11,13H,6-9,12H2,1H3,(H,22,25)/t13-/m0/s1
InChIKeyPOEGHZKYPZXCQV-ZDUSSCGKSA-N
XLogP0.76
TPSA97.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.40
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]methyl]-2-pyridin-4-ylpyrimidine-5-carboxamide?
The IUPAC name of N-[[(3S)-1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]methyl]-2-pyridin-4-ylpyrimidine-5-carboxamide (CID 125177385) is N-[[(3S)-1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]methyl]-2-pyridin-4-ylpyrimidine-5-carboxamide.
What is the SMILES notation for N-[[(3S)-1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]methyl]-2-pyridin-4-ylpyrimidine-5-carboxamide?
The canonical SMILES for N-[[(3S)-1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]methyl]-2-pyridin-4-ylpyrimidine-5-carboxamide is COCCN1C[C@H](CNC(=O)c2cnc(-c3ccncc3)nc2)CC1=O.
What is the InChIKey of N-[[(3S)-1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]methyl]-2-pyridin-4-ylpyrimidine-5-carboxamide?
The InChIKey is POEGHZKYPZXCQV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H21N5O3/c1-26-7-6-23-12-13(8-16(23)24)9-22-18(25)15-10-20-17(21-11-15)14-2-4-19-5-3-14/h2-5,10-11,13H,6-9,12H2,1H3,(H,22,25)/t13-/m0/s1.
What are the key properties of N-[[(3S)-1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]methyl]-2-pyridin-4-ylpyrimidine-5-carboxamide?
N-[[(3S)-1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]methyl]-2-pyridin-4-ylpyrimidine-5-carboxamide has a molecular weight of 355.40 g/mol, XLogP of 0.76, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S)-1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]methyl]-2-pyridin-4-ylpyrimidine-5-carboxamide is sourced from PubChem (CID 125177385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).