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

C19H25N5O2 — CID 91911040

IUPACN-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)N[C@@H]2CN(c3ncccn3)C[C@H]2CN(C)C)c1
InChIInChI=1S/C19H25N5O2/c1-23(2)11-15-12-24(19-20-8-5-9-21-19)13-17(15)22-18(25)14-6-4-7-16(10-14)26-3/h4-10,15,17H,11-13H2,1-3H3,(H,22,25)/t15-,17-/m1/s1
InChIKeyAEYYNNJEGMTYRU-NVXWUHKLSA-N
MW355.44 g/mol
LogP1.28
Rot. Bonds6

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

N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-3-methoxybenzamide (PubChem CID 91911040) has the molecular formula C19H25N5O2 and a molecular weight of 355.44 g/mol. Its IUPAC name is N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-3-methoxybenzamide.

Molecular Properties

Compound NameN-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-3-methoxybenzamide
PubChem CID91911040
Molecular FormulaC19H25N5O2
Molecular Weight355.44 g/mol
Exact Mass355.20
IUPAC NameN-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)N[C@@H]2CN(c3ncccn3)C[C@H]2CN(C)C)c1
InChIInChI=1S/C19H25N5O2/c1-23(2)11-15-12-24(19-20-8-5-9-21-19)13-17(15)22-18(25)14-6-4-7-16(10-14)26-3/h4-10,15,17H,11-13H2,1-3H3,(H,22,25)/t15-,17-/m1/s1
InChIKeyAEYYNNJEGMTYRU-NVXWUHKLSA-N
XLogP1.28
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 51.28
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]-3-methoxybenzamide?
The IUPAC name of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-3-methoxybenzamide (CID 91911040) is N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-3-methoxybenzamide.
What is the SMILES notation for N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-3-methoxybenzamide?
The canonical SMILES for N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-3-methoxybenzamide is COc1cccc(C(=O)N[C@@H]2CN(c3ncccn3)C[C@H]2CN(C)C)c1.
What is the InChIKey of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-3-methoxybenzamide?
The InChIKey is AEYYNNJEGMTYRU-NVXWUHKLSA-N. The full InChI is InChI=1S/C19H25N5O2/c1-23(2)11-15-12-24(19-20-8-5-9-21-19)13-17(15)22-18(25)14-6-4-7-16(10-14)26-3/h4-10,15,17H,11-13H2,1-3H3,(H,22,25)/t15-,17-/m1/s1.
What are the key properties of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-3-methoxybenzamide?
N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-3-methoxybenzamide has a molecular weight of 355.44 g/mol, XLogP of 1.28, 6 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]-3-methoxybenzamide is sourced from PubChem (CID 91911040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).