(4R,5S)-1-methyl-4-[(2-propan-2-ylpyrimidin-4-yl)amino]-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one

C18H26N6O — CID 129004495

IUPAC(4R,5S)-1-methyl-4-[(2-propan-2-ylpyrimidin-4-yl)amino]-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one
SMILESCc1nn(C)c(C)c1[C@H]1[C@H](Nc2ccnc(C(C)C)n2)CC(=O)N1C
InChIInChI=1S/C18H26N6O/c1-10(2)18-19-8-7-14(21-18)20-13-9-15(25)23(5)17(13)16-11(3)22-24(6)12(16)4/h7-8,10,13,17H,9H2,1-6H3,(H,19,20,21)/t13-,17-/m1/s1
InChIKeyQAJGLUQLDSFFBJ-CXAGYDPISA-N
MW342.45 g/mol
LogP2.33
Rot. Bonds4

About (4R,5S)-1-methyl-4-[(2-propan-2-ylpyrimidin-4-yl)amino]-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one

(4R,5S)-1-methyl-4-[(2-propan-2-ylpyrimidin-4-yl)amino]-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one (PubChem CID 129004495) has the molecular formula C18H26N6O and a molecular weight of 342.45 g/mol. Its IUPAC name is (4R,5S)-1-methyl-4-[(2-propan-2-ylpyrimidin-4-yl)amino]-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one.

Molecular Properties

Compound Name(4R,5S)-1-methyl-4-[(2-propan-2-ylpyrimidin-4-yl)amino]-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one
PubChem CID129004495
Molecular FormulaC18H26N6O
Molecular Weight342.45 g/mol
Exact Mass342.22
IUPAC Name(4R,5S)-1-methyl-4-[(2-propan-2-ylpyrimidin-4-yl)amino]-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one
SMILESCc1nn(C)c(C)c1[C@H]1[C@H](Nc2ccnc(C(C)C)n2)CC(=O)N1C
InChIInChI=1S/C18H26N6O/c1-10(2)18-19-8-7-14(21-18)20-13-9-15(25)23(5)17(13)16-11(3)22-24(6)12(16)4/h7-8,10,13,17H,9H2,1-6H3,(H,19,20,21)/t13-,17-/m1/s1
InChIKeyQAJGLUQLDSFFBJ-CXAGYDPISA-N
XLogP2.33
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.45
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4R,5S)-1-methyl-4-[(2-propan-2-ylpyrimidin-4-yl)amino]-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one?
The IUPAC name of (4R,5S)-1-methyl-4-[(2-propan-2-ylpyrimidin-4-yl)amino]-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one (CID 129004495) is (4R,5S)-1-methyl-4-[(2-propan-2-ylpyrimidin-4-yl)amino]-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one.
What is the SMILES notation for (4R,5S)-1-methyl-4-[(2-propan-2-ylpyrimidin-4-yl)amino]-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one?
The canonical SMILES for (4R,5S)-1-methyl-4-[(2-propan-2-ylpyrimidin-4-yl)amino]-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one is Cc1nn(C)c(C)c1[C@H]1[C@H](Nc2ccnc(C(C)C)n2)CC(=O)N1C.
What is the InChIKey of (4R,5S)-1-methyl-4-[(2-propan-2-ylpyrimidin-4-yl)amino]-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one?
The InChIKey is QAJGLUQLDSFFBJ-CXAGYDPISA-N. The full InChI is InChI=1S/C18H26N6O/c1-10(2)18-19-8-7-14(21-18)20-13-9-15(25)23(5)17(13)16-11(3)22-24(6)12(16)4/h7-8,10,13,17H,9H2,1-6H3,(H,19,20,21)/t13-,17-/m1/s1.
What are the key properties of (4R,5S)-1-methyl-4-[(2-propan-2-ylpyrimidin-4-yl)amino]-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one?
(4R,5S)-1-methyl-4-[(2-propan-2-ylpyrimidin-4-yl)amino]-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one has a molecular weight of 342.45 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-1-methyl-4-[(2-propan-2-ylpyrimidin-4-yl)amino]-5-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-2-one is sourced from PubChem (CID 129004495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).