1-[3-[(6-ethyl-2-methylpyrimidin-4-yl)amino]pyrrolidin-1-yl]-3-phenylpropan-1-one

C20H26N4O — CID 133472372

IUPAC1-[3-[(6-ethyl-2-methylpyrimidin-4-yl)amino]pyrrolidin-1-yl]-3-phenylpropan-1-one
SMILESCCc1cc(NC2CCN(C(=O)CCc3ccccc3)C2)nc(C)n1
InChIInChI=1S/C20H26N4O/c1-3-17-13-19(22-15(2)21-17)23-18-11-12-24(14-18)20(25)10-9-16-7-5-4-6-8-16/h4-8,13,18H,3,9-12,14H2,1-2H3,(H,21,22,23)
InChIKeyKLZGPJIKFMXXNB-UHFFFAOYSA-N
MW338.45 g/mol
LogP2.99
Rot. Bonds6

About 1-[3-[(6-ethyl-2-methylpyrimidin-4-yl)amino]pyrrolidin-1-yl]-3-phenylpropan-1-one

1-[3-[(6-ethyl-2-methylpyrimidin-4-yl)amino]pyrrolidin-1-yl]-3-phenylpropan-1-one (PubChem CID 133472372) has the molecular formula C20H26N4O and a molecular weight of 338.45 g/mol. Its IUPAC name is 1-[3-[(6-ethyl-2-methylpyrimidin-4-yl)amino]pyrrolidin-1-yl]-3-phenylpropan-1-one.

Molecular Properties

Compound Name1-[3-[(6-ethyl-2-methylpyrimidin-4-yl)amino]pyrrolidin-1-yl]-3-phenylpropan-1-one
PubChem CID133472372
Molecular FormulaC20H26N4O
Molecular Weight338.45 g/mol
Exact Mass338.21
IUPAC Name1-[3-[(6-ethyl-2-methylpyrimidin-4-yl)amino]pyrrolidin-1-yl]-3-phenylpropan-1-one
SMILESCCc1cc(NC2CCN(C(=O)CCc3ccccc3)C2)nc(C)n1
InChIInChI=1S/C20H26N4O/c1-3-17-13-19(22-15(2)21-17)23-18-11-12-24(14-18)20(25)10-9-16-7-5-4-6-8-16/h4-8,13,18H,3,9-12,14H2,1-2H3,(H,21,22,23)
InChIKeyKLZGPJIKFMXXNB-UHFFFAOYSA-N
XLogP2.99
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(6-ethyl-2-methylpyrimidin-4-yl)amino]pyrrolidin-1-yl]-3-phenylpropan-1-one?
The IUPAC name of 1-[3-[(6-ethyl-2-methylpyrimidin-4-yl)amino]pyrrolidin-1-yl]-3-phenylpropan-1-one (CID 133472372) is 1-[3-[(6-ethyl-2-methylpyrimidin-4-yl)amino]pyrrolidin-1-yl]-3-phenylpropan-1-one.
What is the SMILES notation for 1-[3-[(6-ethyl-2-methylpyrimidin-4-yl)amino]pyrrolidin-1-yl]-3-phenylpropan-1-one?
The canonical SMILES for 1-[3-[(6-ethyl-2-methylpyrimidin-4-yl)amino]pyrrolidin-1-yl]-3-phenylpropan-1-one is CCc1cc(NC2CCN(C(=O)CCc3ccccc3)C2)nc(C)n1.
What is the InChIKey of 1-[3-[(6-ethyl-2-methylpyrimidin-4-yl)amino]pyrrolidin-1-yl]-3-phenylpropan-1-one?
The InChIKey is KLZGPJIKFMXXNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O/c1-3-17-13-19(22-15(2)21-17)23-18-11-12-24(14-18)20(25)10-9-16-7-5-4-6-8-16/h4-8,13,18H,3,9-12,14H2,1-2H3,(H,21,22,23).
What are the key properties of 1-[3-[(6-ethyl-2-methylpyrimidin-4-yl)amino]pyrrolidin-1-yl]-3-phenylpropan-1-one?
1-[3-[(6-ethyl-2-methylpyrimidin-4-yl)amino]pyrrolidin-1-yl]-3-phenylpropan-1-one has a molecular weight of 338.45 g/mol, XLogP of 2.99, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(6-ethyl-2-methylpyrimidin-4-yl)amino]pyrrolidin-1-yl]-3-phenylpropan-1-one is sourced from PubChem (CID 133472372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).