N-[(3S,4R)-1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl]pyrimidine-4-carboxamide

C19H25N5O — CID 91911081

IUPACN-[(3S,4R)-1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl]pyrimidine-4-carboxamide
SMILESCN(C)C[C@@H]1CN(Cc2ccccc2)C[C@H]1NC(=O)c1ccncn1
InChIInChI=1S/C19H25N5O/c1-23(2)11-16-12-24(10-15-6-4-3-5-7-15)13-18(16)22-19(25)17-8-9-20-14-21-17/h3-9,14,16,18H,10-13H2,1-2H3,(H,22,25)/t16-,18-/m1/s1
InChIKeyHMEZDYJJRGNQML-SJLPKXTDSA-N
MW339.44 g/mol
LogP1.27
Rot. Bonds6

About N-[(3S,4R)-1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl]pyrimidine-4-carboxamide

N-[(3S,4R)-1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl]pyrimidine-4-carboxamide (PubChem CID 91911081) has the molecular formula C19H25N5O and a molecular weight of 339.44 g/mol. Its IUPAC name is N-[(3S,4R)-1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl]pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[(3S,4R)-1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl]pyrimidine-4-carboxamide
PubChem CID91911081
Molecular FormulaC19H25N5O
Molecular Weight339.44 g/mol
Exact Mass339.21
IUPAC NameN-[(3S,4R)-1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl]pyrimidine-4-carboxamide
SMILESCN(C)C[C@@H]1CN(Cc2ccccc2)C[C@H]1NC(=O)c1ccncn1
InChIInChI=1S/C19H25N5O/c1-23(2)11-16-12-24(10-15-6-4-3-5-7-15)13-18(16)22-19(25)17-8-9-20-14-21-17/h3-9,14,16,18H,10-13H2,1-2H3,(H,22,25)/t16-,18-/m1/s1
InChIKeyHMEZDYJJRGNQML-SJLPKXTDSA-N
XLogP1.27
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl]pyrimidine-4-carboxamide?
The IUPAC name of N-[(3S,4R)-1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl]pyrimidine-4-carboxamide (CID 91911081) is N-[(3S,4R)-1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl]pyrimidine-4-carboxamide.
What is the SMILES notation for N-[(3S,4R)-1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl]pyrimidine-4-carboxamide?
The canonical SMILES for N-[(3S,4R)-1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl]pyrimidine-4-carboxamide is CN(C)C[C@@H]1CN(Cc2ccccc2)C[C@H]1NC(=O)c1ccncn1.
What is the InChIKey of N-[(3S,4R)-1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl]pyrimidine-4-carboxamide?
The InChIKey is HMEZDYJJRGNQML-SJLPKXTDSA-N. The full InChI is InChI=1S/C19H25N5O/c1-23(2)11-16-12-24(10-15-6-4-3-5-7-15)13-18(16)22-19(25)17-8-9-20-14-21-17/h3-9,14,16,18H,10-13H2,1-2H3,(H,22,25)/t16-,18-/m1/s1.
What are the key properties of N-[(3S,4R)-1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl]pyrimidine-4-carboxamide?
N-[(3S,4R)-1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl]pyrimidine-4-carboxamide has a molecular weight of 339.44 g/mol, XLogP of 1.27, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl]pyrimidine-4-carboxamide is sourced from PubChem (CID 91911081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).