N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-2-(4-ethoxyphenyl)acetamide

C21H29N5O2 — CID 91911063

IUPACN-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-2-(4-ethoxyphenyl)acetamide
SMILESCCOc1ccc(CC(=O)N[C@@H]2CN(c3ncccn3)C[C@H]2CN(C)C)cc1
InChIInChI=1S/C21H29N5O2/c1-4-28-18-8-6-16(7-9-18)12-20(27)24-19-15-26(14-17(19)13-25(2)3)21-22-10-5-11-23-21/h5-11,17,19H,4,12-15H2,1-3H3,(H,24,27)/t17-,19-/m1/s1
InChIKeyLQJJRRIBDDCUKD-IEBWSBKVSA-N
MW383.50 g/mol
LogP1.60
Rot. Bonds8

About N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-2-(4-ethoxyphenyl)acetamide

N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-2-(4-ethoxyphenyl)acetamide (PubChem CID 91911063) has the molecular formula C21H29N5O2 and a molecular weight of 383.50 g/mol. Its IUPAC name is N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-2-(4-ethoxyphenyl)acetamide.

Molecular Properties

Compound NameN-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-2-(4-ethoxyphenyl)acetamide
PubChem CID91911063
Molecular FormulaC21H29N5O2
Molecular Weight383.50 g/mol
Exact Mass383.23
IUPAC NameN-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-2-(4-ethoxyphenyl)acetamide
SMILESCCOc1ccc(CC(=O)N[C@@H]2CN(c3ncccn3)C[C@H]2CN(C)C)cc1
InChIInChI=1S/C21H29N5O2/c1-4-28-18-8-6-16(7-9-18)12-20(27)24-19-15-26(14-17(19)13-25(2)3)21-22-10-5-11-23-21/h5-11,17,19H,4,12-15H2,1-3H3,(H,24,27)/t17-,19-/m1/s1
InChIKeyLQJJRRIBDDCUKD-IEBWSBKVSA-N
XLogP1.60
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.50
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-2-(4-ethoxyphenyl)acetamide?
The IUPAC name of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-2-(4-ethoxyphenyl)acetamide (CID 91911063) is N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-2-(4-ethoxyphenyl)acetamide.
What is the SMILES notation for N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-2-(4-ethoxyphenyl)acetamide?
The canonical SMILES for N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-2-(4-ethoxyphenyl)acetamide is CCOc1ccc(CC(=O)N[C@@H]2CN(c3ncccn3)C[C@H]2CN(C)C)cc1.
What is the InChIKey of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-2-(4-ethoxyphenyl)acetamide?
The InChIKey is LQJJRRIBDDCUKD-IEBWSBKVSA-N. The full InChI is InChI=1S/C21H29N5O2/c1-4-28-18-8-6-16(7-9-18)12-20(27)24-19-15-26(14-17(19)13-25(2)3)21-22-10-5-11-23-21/h5-11,17,19H,4,12-15H2,1-3H3,(H,24,27)/t17-,19-/m1/s1.
What are the key properties of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-2-(4-ethoxyphenyl)acetamide?
N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-2-(4-ethoxyphenyl)acetamide has a molecular weight of 383.50 g/mol, XLogP of 1.60, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-2-(4-ethoxyphenyl)acetamide is sourced from PubChem (CID 91911063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).