(4S,5R)-4-[[(6-ethoxypyrimidin-4-yl)amino]methyl]-1-methyl-5-phenylpyrrolidin-2-one

C18H22N4O2 — CID 99625706

IUPAC(4S,5R)-4-[[(6-ethoxypyrimidin-4-yl)amino]methyl]-1-methyl-5-phenylpyrrolidin-2-one
SMILESCCOc1cc(NC[C@@H]2CC(=O)N(C)[C@H]2c2ccccc2)ncn1
InChIInChI=1S/C18H22N4O2/c1-3-24-16-10-15(20-12-21-16)19-11-14-9-17(23)22(2)18(14)13-7-5-4-6-8-13/h4-8,10,12,14,18H,3,9,11H2,1-2H3,(H,19,20,21)/t14-,18-/m0/s1
InChIKeyNXAKJHMYQNOWID-KSSFIOAISA-N
MW326.40 g/mol
LogP2.51
Rot. Bonds6

About (4S,5R)-4-[[(6-ethoxypyrimidin-4-yl)amino]methyl]-1-methyl-5-phenylpyrrolidin-2-one

(4S,5R)-4-[[(6-ethoxypyrimidin-4-yl)amino]methyl]-1-methyl-5-phenylpyrrolidin-2-one (PubChem CID 99625706) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is (4S,5R)-4-[[(6-ethoxypyrimidin-4-yl)amino]methyl]-1-methyl-5-phenylpyrrolidin-2-one.

Molecular Properties

Compound Name(4S,5R)-4-[[(6-ethoxypyrimidin-4-yl)amino]methyl]-1-methyl-5-phenylpyrrolidin-2-one
PubChem CID99625706
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC Name(4S,5R)-4-[[(6-ethoxypyrimidin-4-yl)amino]methyl]-1-methyl-5-phenylpyrrolidin-2-one
SMILESCCOc1cc(NC[C@@H]2CC(=O)N(C)[C@H]2c2ccccc2)ncn1
InChIInChI=1S/C18H22N4O2/c1-3-24-16-10-15(20-12-21-16)19-11-14-9-17(23)22(2)18(14)13-7-5-4-6-8-13/h4-8,10,12,14,18H,3,9,11H2,1-2H3,(H,19,20,21)/t14-,18-/m0/s1
InChIKeyNXAKJHMYQNOWID-KSSFIOAISA-N
XLogP2.51
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-4-[[(6-ethoxypyrimidin-4-yl)amino]methyl]-1-methyl-5-phenylpyrrolidin-2-one?
The IUPAC name of (4S,5R)-4-[[(6-ethoxypyrimidin-4-yl)amino]methyl]-1-methyl-5-phenylpyrrolidin-2-one (CID 99625706) is (4S,5R)-4-[[(6-ethoxypyrimidin-4-yl)amino]methyl]-1-methyl-5-phenylpyrrolidin-2-one.
What is the SMILES notation for (4S,5R)-4-[[(6-ethoxypyrimidin-4-yl)amino]methyl]-1-methyl-5-phenylpyrrolidin-2-one?
The canonical SMILES for (4S,5R)-4-[[(6-ethoxypyrimidin-4-yl)amino]methyl]-1-methyl-5-phenylpyrrolidin-2-one is CCOc1cc(NC[C@@H]2CC(=O)N(C)[C@H]2c2ccccc2)ncn1.
What is the InChIKey of (4S,5R)-4-[[(6-ethoxypyrimidin-4-yl)amino]methyl]-1-methyl-5-phenylpyrrolidin-2-one?
The InChIKey is NXAKJHMYQNOWID-KSSFIOAISA-N. The full InChI is InChI=1S/C18H22N4O2/c1-3-24-16-10-15(20-12-21-16)19-11-14-9-17(23)22(2)18(14)13-7-5-4-6-8-13/h4-8,10,12,14,18H,3,9,11H2,1-2H3,(H,19,20,21)/t14-,18-/m0/s1.
What are the key properties of (4S,5R)-4-[[(6-ethoxypyrimidin-4-yl)amino]methyl]-1-methyl-5-phenylpyrrolidin-2-one?
(4S,5R)-4-[[(6-ethoxypyrimidin-4-yl)amino]methyl]-1-methyl-5-phenylpyrrolidin-2-one has a molecular weight of 326.40 g/mol, XLogP of 2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-4-[[(6-ethoxypyrimidin-4-yl)amino]methyl]-1-methyl-5-phenylpyrrolidin-2-one is sourced from PubChem (CID 99625706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).