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

C20H27N5O3 — CID 91911056

IUPACN-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)N[C@@H]2CN(c3ncccn3)C[C@H]2CN(C)C)cc1OC
InChIInChI=1S/C20H27N5O3/c1-24(2)11-15-12-25(20-21-8-5-9-22-20)13-16(15)23-19(26)14-6-7-17(27-3)18(10-14)28-4/h5-10,15-16H,11-13H2,1-4H3,(H,23,26)/t15-,16-/m1/s1
InChIKeyPSUZMQBALXKCQE-HZPDHXFCSA-N
MW385.47 g/mol
LogP1.29
Rot. Bonds7

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

N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-3,4-dimethoxybenzamide (PubChem CID 91911056) has the molecular formula C20H27N5O3 and a molecular weight of 385.47 g/mol. Its IUPAC name is N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-3,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-3,4-dimethoxybenzamide
PubChem CID91911056
Molecular FormulaC20H27N5O3
Molecular Weight385.47 g/mol
Exact Mass385.21
IUPAC NameN-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)N[C@@H]2CN(c3ncccn3)C[C@H]2CN(C)C)cc1OC
InChIInChI=1S/C20H27N5O3/c1-24(2)11-15-12-25(20-21-8-5-9-22-20)13-16(15)23-19(26)14-6-7-17(27-3)18(10-14)28-4/h5-10,15-16H,11-13H2,1-4H3,(H,23,26)/t15-,16-/m1/s1
InChIKeyPSUZMQBALXKCQE-HZPDHXFCSA-N
XLogP1.29
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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]-3,4-dimethoxybenzamide?
The IUPAC name of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-3,4-dimethoxybenzamide (CID 91911056) is N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-3,4-dimethoxybenzamide.
What is the SMILES notation for N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-3,4-dimethoxybenzamide?
The canonical SMILES for N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-3,4-dimethoxybenzamide is COc1ccc(C(=O)N[C@@H]2CN(c3ncccn3)C[C@H]2CN(C)C)cc1OC.
What is the InChIKey of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-3,4-dimethoxybenzamide?
The InChIKey is PSUZMQBALXKCQE-HZPDHXFCSA-N. The full InChI is InChI=1S/C20H27N5O3/c1-24(2)11-15-12-25(20-21-8-5-9-22-20)13-16(15)23-19(26)14-6-7-17(27-3)18(10-14)28-4/h5-10,15-16H,11-13H2,1-4H3,(H,23,26)/t15-,16-/m1/s1.
What are the key properties of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-3,4-dimethoxybenzamide?
N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-3,4-dimethoxybenzamide has a molecular weight of 385.47 g/mol, XLogP of 1.29, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-3,4-dimethoxybenzamide is sourced from PubChem (CID 91911056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).