1-[2-[(3R,4S)-3-[(2-methylpyrimidin-4-yl)amino]-4-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]pyrrolidin-2-one

C18H27N5O2 — CID 72921591

IUPAC1-[2-[(3R,4S)-3-[(2-methylpyrimidin-4-yl)amino]-4-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]pyrrolidin-2-one
SMILESCc1nccc(N[C@H]2CN(C(=O)CN3CCCC3=O)C[C@@H]2C(C)C)n1
InChIInChI=1S/C18H27N5O2/c1-12(2)14-9-23(18(25)11-22-8-4-5-17(22)24)10-15(14)21-16-6-7-19-13(3)20-16/h6-7,12,14-15H,4-5,8-11H2,1-3H3,(H,19,20,21)/t14-,15+/m1/s1
InChIKeySYLBIEIJDOWHHT-CABCVRRESA-N
MW345.45 g/mol
LogP1.30
Rot. Bonds5

About 1-[2-[(3R,4S)-3-[(2-methylpyrimidin-4-yl)amino]-4-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]pyrrolidin-2-one

1-[2-[(3R,4S)-3-[(2-methylpyrimidin-4-yl)amino]-4-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]pyrrolidin-2-one (PubChem CID 72921591) has the molecular formula C18H27N5O2 and a molecular weight of 345.45 g/mol. Its IUPAC name is 1-[2-[(3R,4S)-3-[(2-methylpyrimidin-4-yl)amino]-4-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[2-[(3R,4S)-3-[(2-methylpyrimidin-4-yl)amino]-4-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]pyrrolidin-2-one
PubChem CID72921591
Molecular FormulaC18H27N5O2
Molecular Weight345.45 g/mol
Exact Mass345.22
IUPAC Name1-[2-[(3R,4S)-3-[(2-methylpyrimidin-4-yl)amino]-4-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]pyrrolidin-2-one
SMILESCc1nccc(N[C@H]2CN(C(=O)CN3CCCC3=O)C[C@@H]2C(C)C)n1
InChIInChI=1S/C18H27N5O2/c1-12(2)14-9-23(18(25)11-22-8-4-5-17(22)24)10-15(14)21-16-6-7-19-13(3)20-16/h6-7,12,14-15H,4-5,8-11H2,1-3H3,(H,19,20,21)/t14-,15+/m1/s1
InChIKeySYLBIEIJDOWHHT-CABCVRRESA-N
XLogP1.30
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3R,4S)-3-[(2-methylpyrimidin-4-yl)amino]-4-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]pyrrolidin-2-one?
The IUPAC name of 1-[2-[(3R,4S)-3-[(2-methylpyrimidin-4-yl)amino]-4-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]pyrrolidin-2-one (CID 72921591) is 1-[2-[(3R,4S)-3-[(2-methylpyrimidin-4-yl)amino]-4-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[2-[(3R,4S)-3-[(2-methylpyrimidin-4-yl)amino]-4-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]pyrrolidin-2-one?
The canonical SMILES for 1-[2-[(3R,4S)-3-[(2-methylpyrimidin-4-yl)amino]-4-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]pyrrolidin-2-one is Cc1nccc(N[C@H]2CN(C(=O)CN3CCCC3=O)C[C@@H]2C(C)C)n1.
What is the InChIKey of 1-[2-[(3R,4S)-3-[(2-methylpyrimidin-4-yl)amino]-4-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]pyrrolidin-2-one?
The InChIKey is SYLBIEIJDOWHHT-CABCVRRESA-N. The full InChI is InChI=1S/C18H27N5O2/c1-12(2)14-9-23(18(25)11-22-8-4-5-17(22)24)10-15(14)21-16-6-7-19-13(3)20-16/h6-7,12,14-15H,4-5,8-11H2,1-3H3,(H,19,20,21)/t14-,15+/m1/s1.
What are the key properties of 1-[2-[(3R,4S)-3-[(2-methylpyrimidin-4-yl)amino]-4-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]pyrrolidin-2-one?
1-[2-[(3R,4S)-3-[(2-methylpyrimidin-4-yl)amino]-4-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]pyrrolidin-2-one has a molecular weight of 345.45 g/mol, XLogP of 1.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3R,4S)-3-[(2-methylpyrimidin-4-yl)amino]-4-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]pyrrolidin-2-one is sourced from PubChem (CID 72921591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).