5-[3-[(2S)-2-(cyclohexylmethyl)pyrrolidin-1-yl]-3-oxopropyl]-2,4-dimethyl-1H-pyrimidin-6-one

C20H31N3O2 — CID 136703676

IUPAC5-[3-[(2S)-2-(cyclohexylmethyl)pyrrolidin-1-yl]-3-oxopropyl]-2,4-dimethyl-1H-pyrimidin-6-one
SMILESCc1nc(C)c(CCC(=O)N2CCC[C@H]2CC2CCCCC2)c(=O)[nH]1
InChIInChI=1S/C20H31N3O2/c1-14-18(20(25)22-15(2)21-14)10-11-19(24)23-12-6-9-17(23)13-16-7-4-3-5-8-16/h16-17H,3-13H2,1-2H3,(H,21,22,25)/t17-/m0/s1
InChIKeyWBKKUUGCOAGEAF-KRWDZBQOSA-N
MW345.49 g/mol
LogP3.28
Rot. Bonds5

About 5-[3-[(2S)-2-(cyclohexylmethyl)pyrrolidin-1-yl]-3-oxopropyl]-2,4-dimethyl-1H-pyrimidin-6-one

5-[3-[(2S)-2-(cyclohexylmethyl)pyrrolidin-1-yl]-3-oxopropyl]-2,4-dimethyl-1H-pyrimidin-6-one (PubChem CID 136703676) has the molecular formula C20H31N3O2 and a molecular weight of 345.49 g/mol. Its IUPAC name is 5-[3-[(2S)-2-(cyclohexylmethyl)pyrrolidin-1-yl]-3-oxopropyl]-2,4-dimethyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-[3-[(2S)-2-(cyclohexylmethyl)pyrrolidin-1-yl]-3-oxopropyl]-2,4-dimethyl-1H-pyrimidin-6-one
PubChem CID136703676
Molecular FormulaC20H31N3O2
Molecular Weight345.49 g/mol
Exact Mass345.24
IUPAC Name5-[3-[(2S)-2-(cyclohexylmethyl)pyrrolidin-1-yl]-3-oxopropyl]-2,4-dimethyl-1H-pyrimidin-6-one
SMILESCc1nc(C)c(CCC(=O)N2CCC[C@H]2CC2CCCCC2)c(=O)[nH]1
InChIInChI=1S/C20H31N3O2/c1-14-18(20(25)22-15(2)21-14)10-11-19(24)23-12-6-9-17(23)13-16-7-4-3-5-8-16/h16-17H,3-13H2,1-2H3,(H,21,22,25)/t17-/m0/s1
InChIKeyWBKKUUGCOAGEAF-KRWDZBQOSA-N
XLogP3.28
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[(2S)-2-(cyclohexylmethyl)pyrrolidin-1-yl]-3-oxopropyl]-2,4-dimethyl-1H-pyrimidin-6-one?
The IUPAC name of 5-[3-[(2S)-2-(cyclohexylmethyl)pyrrolidin-1-yl]-3-oxopropyl]-2,4-dimethyl-1H-pyrimidin-6-one (CID 136703676) is 5-[3-[(2S)-2-(cyclohexylmethyl)pyrrolidin-1-yl]-3-oxopropyl]-2,4-dimethyl-1H-pyrimidin-6-one.
What is the SMILES notation for 5-[3-[(2S)-2-(cyclohexylmethyl)pyrrolidin-1-yl]-3-oxopropyl]-2,4-dimethyl-1H-pyrimidin-6-one?
The canonical SMILES for 5-[3-[(2S)-2-(cyclohexylmethyl)pyrrolidin-1-yl]-3-oxopropyl]-2,4-dimethyl-1H-pyrimidin-6-one is Cc1nc(C)c(CCC(=O)N2CCC[C@H]2CC2CCCCC2)c(=O)[nH]1.
What is the InChIKey of 5-[3-[(2S)-2-(cyclohexylmethyl)pyrrolidin-1-yl]-3-oxopropyl]-2,4-dimethyl-1H-pyrimidin-6-one?
The InChIKey is WBKKUUGCOAGEAF-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H31N3O2/c1-14-18(20(25)22-15(2)21-14)10-11-19(24)23-12-6-9-17(23)13-16-7-4-3-5-8-16/h16-17H,3-13H2,1-2H3,(H,21,22,25)/t17-/m0/s1.
What are the key properties of 5-[3-[(2S)-2-(cyclohexylmethyl)pyrrolidin-1-yl]-3-oxopropyl]-2,4-dimethyl-1H-pyrimidin-6-one?
5-[3-[(2S)-2-(cyclohexylmethyl)pyrrolidin-1-yl]-3-oxopropyl]-2,4-dimethyl-1H-pyrimidin-6-one has a molecular weight of 345.49 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(2S)-2-(cyclohexylmethyl)pyrrolidin-1-yl]-3-oxopropyl]-2,4-dimethyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136703676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).