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

C19H24FN5O2 — CID 91911035

IUPACN-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-3-fluoro-4-methoxybenzamide
SMILESCOc1ccc(C(=O)N[C@@H]2CN(c3ncccn3)C[C@H]2CN(C)C)cc1F
InChIInChI=1S/C19H24FN5O2/c1-24(2)10-14-11-25(19-21-7-4-8-22-19)12-16(14)23-18(26)13-5-6-17(27-3)15(20)9-13/h4-9,14,16H,10-12H2,1-3H3,(H,23,26)/t14-,16-/m1/s1
InChIKeyISPFTZHMOCYLBS-GDBMZVCRSA-N
MW373.43 g/mol
LogP1.42
Rot. Bonds6

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

N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-3-fluoro-4-methoxybenzamide (PubChem CID 91911035) has the molecular formula C19H24FN5O2 and a molecular weight of 373.43 g/mol. Its IUPAC name is N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-3-fluoro-4-methoxybenzamide.

Molecular Properties

Compound NameN-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-3-fluoro-4-methoxybenzamide
PubChem CID91911035
Molecular FormulaC19H24FN5O2
Molecular Weight373.43 g/mol
Exact Mass373.19
IUPAC NameN-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-3-fluoro-4-methoxybenzamide
SMILESCOc1ccc(C(=O)N[C@@H]2CN(c3ncccn3)C[C@H]2CN(C)C)cc1F
InChIInChI=1S/C19H24FN5O2/c1-24(2)10-14-11-25(19-21-7-4-8-22-19)12-16(14)23-18(26)13-5-6-17(27-3)15(20)9-13/h4-9,14,16H,10-12H2,1-3H3,(H,23,26)/t14-,16-/m1/s1
InChIKeyISPFTZHMOCYLBS-GDBMZVCRSA-N
XLogP1.42
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 51.42
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-fluoro-4-methoxybenzamide?
The IUPAC name of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-3-fluoro-4-methoxybenzamide (CID 91911035) is N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-3-fluoro-4-methoxybenzamide.
What is the SMILES notation for N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-3-fluoro-4-methoxybenzamide?
The canonical SMILES for N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-3-fluoro-4-methoxybenzamide is COc1ccc(C(=O)N[C@@H]2CN(c3ncccn3)C[C@H]2CN(C)C)cc1F.
What is the InChIKey of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-3-fluoro-4-methoxybenzamide?
The InChIKey is ISPFTZHMOCYLBS-GDBMZVCRSA-N. The full InChI is InChI=1S/C19H24FN5O2/c1-24(2)10-14-11-25(19-21-7-4-8-22-19)12-16(14)23-18(26)13-5-6-17(27-3)15(20)9-13/h4-9,14,16H,10-12H2,1-3H3,(H,23,26)/t14-,16-/m1/s1.
What are the key properties of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-3-fluoro-4-methoxybenzamide?
N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-2-ylpyrrolidin-3-yl]-3-fluoro-4-methoxybenzamide has a molecular weight of 373.43 g/mol, XLogP of 1.42, 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-fluoro-4-methoxybenzamide is sourced from PubChem (CID 91911035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).