N-[(3S,4R)-1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl]-2-(4,6-dimethyl-2-oxopyrimidin-1-yl)acetamide

C22H31N5O2 — CID 91910929

IUPACN-[(3S,4R)-1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl]-2-(4,6-dimethyl-2-oxopyrimidin-1-yl)acetamide
SMILESCc1cc(C)n(CC(=O)N[C@@H]2CN(Cc3ccccc3)C[C@H]2CN(C)C)c(=O)n1
InChIInChI=1S/C22H31N5O2/c1-16-10-17(2)27(22(29)23-16)15-21(28)24-20-14-26(13-19(20)12-25(3)4)11-18-8-6-5-7-9-18/h5-10,19-20H,11-15H2,1-4H3,(H,24,28)/t19-,20-/m1/s1
InChIKeyCHSGXDXENMWFFP-WOJBJXKFSA-N
MW397.52 g/mol
LogP1.04
Rot. Bonds7

About N-[(3S,4R)-1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl]-2-(4,6-dimethyl-2-oxopyrimidin-1-yl)acetamide

N-[(3S,4R)-1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl]-2-(4,6-dimethyl-2-oxopyrimidin-1-yl)acetamide (PubChem CID 91910929) has the molecular formula C22H31N5O2 and a molecular weight of 397.52 g/mol. Its IUPAC name is N-[(3S,4R)-1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl]-2-(4,6-dimethyl-2-oxopyrimidin-1-yl)acetamide.

Molecular Properties

Compound NameN-[(3S,4R)-1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl]-2-(4,6-dimethyl-2-oxopyrimidin-1-yl)acetamide
PubChem CID91910929
Molecular FormulaC22H31N5O2
Molecular Weight397.52 g/mol
Exact Mass397.25
IUPAC NameN-[(3S,4R)-1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl]-2-(4,6-dimethyl-2-oxopyrimidin-1-yl)acetamide
SMILESCc1cc(C)n(CC(=O)N[C@@H]2CN(Cc3ccccc3)C[C@H]2CN(C)C)c(=O)n1
InChIInChI=1S/C22H31N5O2/c1-16-10-17(2)27(22(29)23-16)15-21(28)24-20-14-26(13-19(20)12-25(3)4)11-18-8-6-5-7-9-18/h5-10,19-20H,11-15H2,1-4H3,(H,24,28)/t19-,20-/m1/s1
InChIKeyCHSGXDXENMWFFP-WOJBJXKFSA-N
XLogP1.04
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl]-2-(4,6-dimethyl-2-oxopyrimidin-1-yl)acetamide?
The IUPAC name of N-[(3S,4R)-1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl]-2-(4,6-dimethyl-2-oxopyrimidin-1-yl)acetamide (CID 91910929) is N-[(3S,4R)-1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl]-2-(4,6-dimethyl-2-oxopyrimidin-1-yl)acetamide.
What is the SMILES notation for N-[(3S,4R)-1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl]-2-(4,6-dimethyl-2-oxopyrimidin-1-yl)acetamide?
The canonical SMILES for N-[(3S,4R)-1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl]-2-(4,6-dimethyl-2-oxopyrimidin-1-yl)acetamide is Cc1cc(C)n(CC(=O)N[C@@H]2CN(Cc3ccccc3)C[C@H]2CN(C)C)c(=O)n1.
What is the InChIKey of N-[(3S,4R)-1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl]-2-(4,6-dimethyl-2-oxopyrimidin-1-yl)acetamide?
The InChIKey is CHSGXDXENMWFFP-WOJBJXKFSA-N. The full InChI is InChI=1S/C22H31N5O2/c1-16-10-17(2)27(22(29)23-16)15-21(28)24-20-14-26(13-19(20)12-25(3)4)11-18-8-6-5-7-9-18/h5-10,19-20H,11-15H2,1-4H3,(H,24,28)/t19-,20-/m1/s1.
What are the key properties of N-[(3S,4R)-1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl]-2-(4,6-dimethyl-2-oxopyrimidin-1-yl)acetamide?
N-[(3S,4R)-1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl]-2-(4,6-dimethyl-2-oxopyrimidin-1-yl)acetamide has a molecular weight of 397.52 g/mol, XLogP of 1.04, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl]-2-(4,6-dimethyl-2-oxopyrimidin-1-yl)acetamide is sourced from PubChem (CID 91910929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).