4-[(3R)-1-cyclohexyl-5-oxopyrrolidin-3-yl]-2-[methyl(2-phenylethyl)amino]-1H-pyrimidin-6-one

C23H30N4O2 — CID 136869344

IUPAC4-[(3R)-1-cyclohexyl-5-oxopyrrolidin-3-yl]-2-[methyl(2-phenylethyl)amino]-1H-pyrimidin-6-one
SMILESCN(CCc1ccccc1)c1nc([C@@H]2CC(=O)N(C3CCCCC3)C2)cc(=O)[nH]1
InChIInChI=1S/C23H30N4O2/c1-26(13-12-17-8-4-2-5-9-17)23-24-20(15-21(28)25-23)18-14-22(29)27(16-18)19-10-6-3-7-11-19/h2,4-5,8-9,15,18-19H,3,6-7,10-14,16H2,1H3,(H,24,25,28)/t18-/m1/s1
InChIKeyXDEPHCAHYCSPLV-GOSISDBHSA-N
MW394.52 g/mol
LogP3.10
Rot. Bonds6

About 4-[(3R)-1-cyclohexyl-5-oxopyrrolidin-3-yl]-2-[methyl(2-phenylethyl)amino]-1H-pyrimidin-6-one

4-[(3R)-1-cyclohexyl-5-oxopyrrolidin-3-yl]-2-[methyl(2-phenylethyl)amino]-1H-pyrimidin-6-one (PubChem CID 136869344) has the molecular formula C23H30N4O2 and a molecular weight of 394.52 g/mol. Its IUPAC name is 4-[(3R)-1-cyclohexyl-5-oxopyrrolidin-3-yl]-2-[methyl(2-phenylethyl)amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(3R)-1-cyclohexyl-5-oxopyrrolidin-3-yl]-2-[methyl(2-phenylethyl)amino]-1H-pyrimidin-6-one
PubChem CID136869344
Molecular FormulaC23H30N4O2
Molecular Weight394.52 g/mol
Exact Mass394.24
IUPAC Name4-[(3R)-1-cyclohexyl-5-oxopyrrolidin-3-yl]-2-[methyl(2-phenylethyl)amino]-1H-pyrimidin-6-one
SMILESCN(CCc1ccccc1)c1nc([C@@H]2CC(=O)N(C3CCCCC3)C2)cc(=O)[nH]1
InChIInChI=1S/C23H30N4O2/c1-26(13-12-17-8-4-2-5-9-17)23-24-20(15-21(28)25-23)18-14-22(29)27(16-18)19-10-6-3-7-11-19/h2,4-5,8-9,15,18-19H,3,6-7,10-14,16H2,1H3,(H,24,25,28)/t18-/m1/s1
InChIKeyXDEPHCAHYCSPLV-GOSISDBHSA-N
XLogP3.10
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-1-cyclohexyl-5-oxopyrrolidin-3-yl]-2-[methyl(2-phenylethyl)amino]-1H-pyrimidin-6-one?
The IUPAC name of 4-[(3R)-1-cyclohexyl-5-oxopyrrolidin-3-yl]-2-[methyl(2-phenylethyl)amino]-1H-pyrimidin-6-one (CID 136869344) is 4-[(3R)-1-cyclohexyl-5-oxopyrrolidin-3-yl]-2-[methyl(2-phenylethyl)amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(3R)-1-cyclohexyl-5-oxopyrrolidin-3-yl]-2-[methyl(2-phenylethyl)amino]-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(3R)-1-cyclohexyl-5-oxopyrrolidin-3-yl]-2-[methyl(2-phenylethyl)amino]-1H-pyrimidin-6-one is CN(CCc1ccccc1)c1nc([C@@H]2CC(=O)N(C3CCCCC3)C2)cc(=O)[nH]1.
What is the InChIKey of 4-[(3R)-1-cyclohexyl-5-oxopyrrolidin-3-yl]-2-[methyl(2-phenylethyl)amino]-1H-pyrimidin-6-one?
The InChIKey is XDEPHCAHYCSPLV-GOSISDBHSA-N. The full InChI is InChI=1S/C23H30N4O2/c1-26(13-12-17-8-4-2-5-9-17)23-24-20(15-21(28)25-23)18-14-22(29)27(16-18)19-10-6-3-7-11-19/h2,4-5,8-9,15,18-19H,3,6-7,10-14,16H2,1H3,(H,24,25,28)/t18-/m1/s1.
What are the key properties of 4-[(3R)-1-cyclohexyl-5-oxopyrrolidin-3-yl]-2-[methyl(2-phenylethyl)amino]-1H-pyrimidin-6-one?
4-[(3R)-1-cyclohexyl-5-oxopyrrolidin-3-yl]-2-[methyl(2-phenylethyl)amino]-1H-pyrimidin-6-one has a molecular weight of 394.52 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-1-cyclohexyl-5-oxopyrrolidin-3-yl]-2-[methyl(2-phenylethyl)amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136869344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).