N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-4-ylpyrrolidin-3-yl]-1,3-benzodioxole-5-carboxamide

C19H23N5O3 — CID 91922858

IUPACN-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-4-ylpyrrolidin-3-yl]-1,3-benzodioxole-5-carboxamide
SMILESCN(C)C[C@@H]1CN(c2ccncn2)C[C@H]1NC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C19H23N5O3/c1-23(2)8-14-9-24(18-5-6-20-11-21-18)10-15(14)22-19(25)13-3-4-16-17(7-13)27-12-26-16/h3-7,11,14-15H,8-10,12H2,1-2H3,(H,22,25)/t14-,15-/m1/s1
InChIKeyZAJGDFMDABICKV-HUUCEWRRSA-N
MW369.43 g/mol
LogP1.00
Rot. Bonds5

About N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-4-ylpyrrolidin-3-yl]-1,3-benzodioxole-5-carboxamide

N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-4-ylpyrrolidin-3-yl]-1,3-benzodioxole-5-carboxamide (PubChem CID 91922858) has the molecular formula C19H23N5O3 and a molecular weight of 369.43 g/mol. Its IUPAC name is N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-4-ylpyrrolidin-3-yl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-4-ylpyrrolidin-3-yl]-1,3-benzodioxole-5-carboxamide
PubChem CID91922858
Molecular FormulaC19H23N5O3
Molecular Weight369.43 g/mol
Exact Mass369.18
IUPAC NameN-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-4-ylpyrrolidin-3-yl]-1,3-benzodioxole-5-carboxamide
SMILESCN(C)C[C@@H]1CN(c2ccncn2)C[C@H]1NC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C19H23N5O3/c1-23(2)8-14-9-24(18-5-6-20-11-21-18)10-15(14)22-19(25)13-3-4-16-17(7-13)27-12-26-16/h3-7,11,14-15H,8-10,12H2,1-2H3,(H,22,25)/t14-,15-/m1/s1
InChIKeyZAJGDFMDABICKV-HUUCEWRRSA-N
XLogP1.00
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.43
LogP ≤ 51.00
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-4-ylpyrrolidin-3-yl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-4-ylpyrrolidin-3-yl]-1,3-benzodioxole-5-carboxamide (CID 91922858) is N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-4-ylpyrrolidin-3-yl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-4-ylpyrrolidin-3-yl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-4-ylpyrrolidin-3-yl]-1,3-benzodioxole-5-carboxamide is CN(C)C[C@@H]1CN(c2ccncn2)C[C@H]1NC(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-4-ylpyrrolidin-3-yl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is ZAJGDFMDABICKV-HUUCEWRRSA-N. The full InChI is InChI=1S/C19H23N5O3/c1-23(2)8-14-9-24(18-5-6-20-11-21-18)10-15(14)22-19(25)13-3-4-16-17(7-13)27-12-26-16/h3-7,11,14-15H,8-10,12H2,1-2H3,(H,22,25)/t14-,15-/m1/s1.
What are the key properties of N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-4-ylpyrrolidin-3-yl]-1,3-benzodioxole-5-carboxamide?
N-[(3S,4R)-4-[(dimethylamino)methyl]-1-pyrimidin-4-ylpyrrolidin-3-yl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 369.43 g/mol, XLogP of 1.00, 5 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-4-ylpyrrolidin-3-yl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 91922858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).