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

C19H24ClN5O2 — CID 91911046

IUPAC5-chloro-N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-2-methoxybenzamide
SMILESCOc1ccc(Cl)cc1C(=O)N[C@@H]1CN(c2ncccn2)C[C@H]1CN(C)C
InChIInChI=1S/C19H24ClN5O2/c1-24(2)10-13-11-25(19-21-7-4-8-22-19)12-16(13)23-18(26)15-9-14(20)5-6-17(15)27-3/h4-9,13,16H,10-12H2,1-3H3,(H,23,26)/t13-,16-/m1/s1
InChIKeyRKNHJMOVWKSNQK-CZUORRHYSA-N
MW389.89 g/mol
LogP1.93
Rot. Bonds6

About 5-chloro-N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-2-methoxybenzamide

5-chloro-N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-2-methoxybenzamide (PubChem CID 91911046) has the molecular formula C19H24ClN5O2 and a molecular weight of 389.89 g/mol. Its IUPAC name is 5-chloro-N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-2-methoxybenzamide.

Molecular Properties

Compound Name5-chloro-N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-2-methoxybenzamide
PubChem CID91911046
Molecular FormulaC19H24ClN5O2
Molecular Weight389.89 g/mol
Exact Mass389.16
IUPAC Name5-chloro-N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-2-methoxybenzamide
SMILESCOc1ccc(Cl)cc1C(=O)N[C@@H]1CN(c2ncccn2)C[C@H]1CN(C)C
InChIInChI=1S/C19H24ClN5O2/c1-24(2)10-13-11-25(19-21-7-4-8-22-19)12-16(13)23-18(26)15-9-14(20)5-6-17(15)27-3/h4-9,13,16H,10-12H2,1-3H3,(H,23,26)/t13-,16-/m1/s1
InChIKeyRKNHJMOVWKSNQK-CZUORRHYSA-N
XLogP1.93
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.89
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-2-methoxybenzamide?
The IUPAC name of 5-chloro-N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-2-methoxybenzamide (CID 91911046) is 5-chloro-N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-2-methoxybenzamide.
What is the SMILES notation for 5-chloro-N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-2-methoxybenzamide?
The canonical SMILES for 5-chloro-N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-2-methoxybenzamide is COc1ccc(Cl)cc1C(=O)N[C@@H]1CN(c2ncccn2)C[C@H]1CN(C)C.
What is the InChIKey of 5-chloro-N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-2-methoxybenzamide?
The InChIKey is RKNHJMOVWKSNQK-CZUORRHYSA-N. The full InChI is InChI=1S/C19H24ClN5O2/c1-24(2)10-13-11-25(19-21-7-4-8-22-19)12-16(13)23-18(26)15-9-14(20)5-6-17(15)27-3/h4-9,13,16H,10-12H2,1-3H3,(H,23,26)/t13-,16-/m1/s1.
What are the key properties of 5-chloro-N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-2-methoxybenzamide?
5-chloro-N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-2-methoxybenzamide has a molecular weight of 389.89 g/mol, XLogP of 1.93, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-2-methoxybenzamide is sourced from PubChem (CID 91911046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).