1-(2,2-dipropylpyrrolidin-1-yl)-3-(2-methylpyrimidin-4-yl)propan-1-one

C18H29N3O — CID 136558509

IUPAC1-(2,2-dipropylpyrrolidin-1-yl)-3-(2-methylpyrimidin-4-yl)propan-1-one
SMILESCCCC1(CCC)CCCN1C(=O)CCc1ccnc(C)n1
InChIInChI=1S/C18H29N3O/c1-4-10-18(11-5-2)12-6-14-21(18)17(22)8-7-16-9-13-19-15(3)20-16/h9,13H,4-8,10-12,14H2,1-3H3
InChIKeySTRLHXMOSHSUMU-UHFFFAOYSA-N
MW303.45 g/mol
LogP3.68
Rot. Bonds7

About 1-(2,2-dipropylpyrrolidin-1-yl)-3-(2-methylpyrimidin-4-yl)propan-1-one

1-(2,2-dipropylpyrrolidin-1-yl)-3-(2-methylpyrimidin-4-yl)propan-1-one (PubChem CID 136558509) has the molecular formula C18H29N3O and a molecular weight of 303.45 g/mol. Its IUPAC name is 1-(2,2-dipropylpyrrolidin-1-yl)-3-(2-methylpyrimidin-4-yl)propan-1-one.

Molecular Properties

Compound Name1-(2,2-dipropylpyrrolidin-1-yl)-3-(2-methylpyrimidin-4-yl)propan-1-one
PubChem CID136558509
Molecular FormulaC18H29N3O
Molecular Weight303.45 g/mol
Exact Mass303.23
IUPAC Name1-(2,2-dipropylpyrrolidin-1-yl)-3-(2-methylpyrimidin-4-yl)propan-1-one
SMILESCCCC1(CCC)CCCN1C(=O)CCc1ccnc(C)n1
InChIInChI=1S/C18H29N3O/c1-4-10-18(11-5-2)12-6-14-21(18)17(22)8-7-16-9-13-19-15(3)20-16/h9,13H,4-8,10-12,14H2,1-3H3
InChIKeySTRLHXMOSHSUMU-UHFFFAOYSA-N
XLogP3.68
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.45
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dipropylpyrrolidin-1-yl)-3-(2-methylpyrimidin-4-yl)propan-1-one?
The IUPAC name of 1-(2,2-dipropylpyrrolidin-1-yl)-3-(2-methylpyrimidin-4-yl)propan-1-one (CID 136558509) is 1-(2,2-dipropylpyrrolidin-1-yl)-3-(2-methylpyrimidin-4-yl)propan-1-one.
What is the SMILES notation for 1-(2,2-dipropylpyrrolidin-1-yl)-3-(2-methylpyrimidin-4-yl)propan-1-one?
The canonical SMILES for 1-(2,2-dipropylpyrrolidin-1-yl)-3-(2-methylpyrimidin-4-yl)propan-1-one is CCCC1(CCC)CCCN1C(=O)CCc1ccnc(C)n1.
What is the InChIKey of 1-(2,2-dipropylpyrrolidin-1-yl)-3-(2-methylpyrimidin-4-yl)propan-1-one?
The InChIKey is STRLHXMOSHSUMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O/c1-4-10-18(11-5-2)12-6-14-21(18)17(22)8-7-16-9-13-19-15(3)20-16/h9,13H,4-8,10-12,14H2,1-3H3.
What are the key properties of 1-(2,2-dipropylpyrrolidin-1-yl)-3-(2-methylpyrimidin-4-yl)propan-1-one?
1-(2,2-dipropylpyrrolidin-1-yl)-3-(2-methylpyrimidin-4-yl)propan-1-one has a molecular weight of 303.45 g/mol, XLogP of 3.68, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dipropylpyrrolidin-1-yl)-3-(2-methylpyrimidin-4-yl)propan-1-one is sourced from PubChem (CID 136558509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).