[3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(2-propan-2-ylpyrimidin-4-yl)methanone

C16H26N4O2 — CID 78085614

IUPAC[3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(2-propan-2-ylpyrimidin-4-yl)methanone
SMILESCC(C)c1nccc(C(=O)N2CC(CO)C(CN(C)C)C2)n1
InChIInChI=1S/C16H26N4O2/c1-11(2)15-17-6-5-14(18-15)16(22)20-8-12(7-19(3)4)13(9-20)10-21/h5-6,11-13,21H,7-10H2,1-4H3
InChIKeyZSMQBLOFVICDRE-UHFFFAOYSA-N
MW306.41 g/mol
LogP0.84
Rot. Bonds5

About [3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(2-propan-2-ylpyrimidin-4-yl)methanone

[3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(2-propan-2-ylpyrimidin-4-yl)methanone (PubChem CID 78085614) has the molecular formula C16H26N4O2 and a molecular weight of 306.41 g/mol. Its IUPAC name is [3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(2-propan-2-ylpyrimidin-4-yl)methanone.

Molecular Properties

Compound Name[3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(2-propan-2-ylpyrimidin-4-yl)methanone
PubChem CID78085614
Molecular FormulaC16H26N4O2
Molecular Weight306.41 g/mol
Exact Mass306.21
IUPAC Name[3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(2-propan-2-ylpyrimidin-4-yl)methanone
SMILESCC(C)c1nccc(C(=O)N2CC(CO)C(CN(C)C)C2)n1
InChIInChI=1S/C16H26N4O2/c1-11(2)15-17-6-5-14(18-15)16(22)20-8-12(7-19(3)4)13(9-20)10-21/h5-6,11-13,21H,7-10H2,1-4H3
InChIKeyZSMQBLOFVICDRE-UHFFFAOYSA-N
XLogP0.84
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(2-propan-2-ylpyrimidin-4-yl)methanone?
The IUPAC name of [3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(2-propan-2-ylpyrimidin-4-yl)methanone (CID 78085614) is [3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(2-propan-2-ylpyrimidin-4-yl)methanone.
What is the SMILES notation for [3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(2-propan-2-ylpyrimidin-4-yl)methanone?
The canonical SMILES for [3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(2-propan-2-ylpyrimidin-4-yl)methanone is CC(C)c1nccc(C(=O)N2CC(CO)C(CN(C)C)C2)n1.
What is the InChIKey of [3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(2-propan-2-ylpyrimidin-4-yl)methanone?
The InChIKey is ZSMQBLOFVICDRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O2/c1-11(2)15-17-6-5-14(18-15)16(22)20-8-12(7-19(3)4)13(9-20)10-21/h5-6,11-13,21H,7-10H2,1-4H3.
What are the key properties of [3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(2-propan-2-ylpyrimidin-4-yl)methanone?
[3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(2-propan-2-ylpyrimidin-4-yl)methanone has a molecular weight of 306.41 g/mol, XLogP of 0.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(2-propan-2-ylpyrimidin-4-yl)methanone is sourced from PubChem (CID 78085614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).