1-(2-methoxyethyl)-4-[6-(methylamino)-2-[1-(2-methylpropanoyl)piperidin-4-yl]pyrimidin-4-yl]pyrrolidin-2-one

C21H33N5O3 — CID 110218953

IUPAC1-(2-methoxyethyl)-4-[6-(methylamino)-2-[1-(2-methylpropanoyl)piperidin-4-yl]pyrimidin-4-yl]pyrrolidin-2-one
SMILESCNc1cc(C2CC(=O)N(CCOC)C2)nc(C2CCN(C(=O)C(C)C)CC2)n1
InChIInChI=1S/C21H33N5O3/c1-14(2)21(28)25-7-5-15(6-8-25)20-23-17(12-18(22-3)24-20)16-11-19(27)26(13-16)9-10-29-4/h12,14-16H,5-11,13H2,1-4H3,(H,22,23,24)
InChIKeyBIIJEMWPLKTPAM-UHFFFAOYSA-N
MW403.53 g/mol
LogP1.84
Rot. Bonds7

About 1-(2-methoxyethyl)-4-[6-(methylamino)-2-[1-(2-methylpropanoyl)piperidin-4-yl]pyrimidin-4-yl]pyrrolidin-2-one

1-(2-methoxyethyl)-4-[6-(methylamino)-2-[1-(2-methylpropanoyl)piperidin-4-yl]pyrimidin-4-yl]pyrrolidin-2-one (PubChem CID 110218953) has the molecular formula C21H33N5O3 and a molecular weight of 403.53 g/mol. Its IUPAC name is 1-(2-methoxyethyl)-4-[6-(methylamino)-2-[1-(2-methylpropanoyl)piperidin-4-yl]pyrimidin-4-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-(2-methoxyethyl)-4-[6-(methylamino)-2-[1-(2-methylpropanoyl)piperidin-4-yl]pyrimidin-4-yl]pyrrolidin-2-one
PubChem CID110218953
Molecular FormulaC21H33N5O3
Molecular Weight403.53 g/mol
Exact Mass403.26
IUPAC Name1-(2-methoxyethyl)-4-[6-(methylamino)-2-[1-(2-methylpropanoyl)piperidin-4-yl]pyrimidin-4-yl]pyrrolidin-2-one
SMILESCNc1cc(C2CC(=O)N(CCOC)C2)nc(C2CCN(C(=O)C(C)C)CC2)n1
InChIInChI=1S/C21H33N5O3/c1-14(2)21(28)25-7-5-15(6-8-25)20-23-17(12-18(22-3)24-20)16-11-19(27)26(13-16)9-10-29-4/h12,14-16H,5-11,13H2,1-4H3,(H,22,23,24)
InChIKeyBIIJEMWPLKTPAM-UHFFFAOYSA-N
XLogP1.84
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyethyl)-4-[6-(methylamino)-2-[1-(2-methylpropanoyl)piperidin-4-yl]pyrimidin-4-yl]pyrrolidin-2-one?
The IUPAC name of 1-(2-methoxyethyl)-4-[6-(methylamino)-2-[1-(2-methylpropanoyl)piperidin-4-yl]pyrimidin-4-yl]pyrrolidin-2-one (CID 110218953) is 1-(2-methoxyethyl)-4-[6-(methylamino)-2-[1-(2-methylpropanoyl)piperidin-4-yl]pyrimidin-4-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-(2-methoxyethyl)-4-[6-(methylamino)-2-[1-(2-methylpropanoyl)piperidin-4-yl]pyrimidin-4-yl]pyrrolidin-2-one?
The canonical SMILES for 1-(2-methoxyethyl)-4-[6-(methylamino)-2-[1-(2-methylpropanoyl)piperidin-4-yl]pyrimidin-4-yl]pyrrolidin-2-one is CNc1cc(C2CC(=O)N(CCOC)C2)nc(C2CCN(C(=O)C(C)C)CC2)n1.
What is the InChIKey of 1-(2-methoxyethyl)-4-[6-(methylamino)-2-[1-(2-methylpropanoyl)piperidin-4-yl]pyrimidin-4-yl]pyrrolidin-2-one?
The InChIKey is BIIJEMWPLKTPAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5O3/c1-14(2)21(28)25-7-5-15(6-8-25)20-23-17(12-18(22-3)24-20)16-11-19(27)26(13-16)9-10-29-4/h12,14-16H,5-11,13H2,1-4H3,(H,22,23,24).
What are the key properties of 1-(2-methoxyethyl)-4-[6-(methylamino)-2-[1-(2-methylpropanoyl)piperidin-4-yl]pyrimidin-4-yl]pyrrolidin-2-one?
1-(2-methoxyethyl)-4-[6-(methylamino)-2-[1-(2-methylpropanoyl)piperidin-4-yl]pyrimidin-4-yl]pyrrolidin-2-one has a molecular weight of 403.53 g/mol, XLogP of 1.84, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyethyl)-4-[6-(methylamino)-2-[1-(2-methylpropanoyl)piperidin-4-yl]pyrimidin-4-yl]pyrrolidin-2-one is sourced from PubChem (CID 110218953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).