3-(2,6-diethylphenyl)-6-hydroxy-5-(3-phenylpyrrolidine-1-carbonyl)-2-(propan-2-yloxymethyl)pyrimidin-4-one

C29H35N3O4 — CID 137198001

IUPAC3-(2,6-diethylphenyl)-6-hydroxy-5-(3-phenylpyrrolidine-1-carbonyl)-2-(propan-2-yloxymethyl)pyrimidin-4-one
SMILESCCc1cccc(CC)c1-n1c(COC(C)C)nc(O)c(C(=O)N2CCC(c3ccccc3)C2)c1=O
InChIInChI=1S/C29H35N3O4/c1-5-20-13-10-14-21(6-2)26(20)32-24(18-36-19(3)4)30-27(33)25(29(32)35)28(34)31-16-15-23(17-31)22-11-8-7-9-12-22/h7-14,19,23,33H,5-6,15-18H2,1-4H3
InChIKeyJBCWMYZVSLWKOV-UHFFFAOYSA-N
MW489.62 g/mol
LogP4.62
Rot. Bonds8

About 3-(2,6-diethylphenyl)-6-hydroxy-5-(3-phenylpyrrolidine-1-carbonyl)-2-(propan-2-yloxymethyl)pyrimidin-4-one

3-(2,6-diethylphenyl)-6-hydroxy-5-(3-phenylpyrrolidine-1-carbonyl)-2-(propan-2-yloxymethyl)pyrimidin-4-one (PubChem CID 137198001) has the molecular formula C29H35N3O4 and a molecular weight of 489.62 g/mol. Its IUPAC name is 3-(2,6-diethylphenyl)-6-hydroxy-5-(3-phenylpyrrolidine-1-carbonyl)-2-(propan-2-yloxymethyl)pyrimidin-4-one.

Molecular Properties

Compound Name3-(2,6-diethylphenyl)-6-hydroxy-5-(3-phenylpyrrolidine-1-carbonyl)-2-(propan-2-yloxymethyl)pyrimidin-4-one
PubChem CID137198001
Molecular FormulaC29H35N3O4
Molecular Weight489.62 g/mol
Exact Mass489.26
IUPAC Name3-(2,6-diethylphenyl)-6-hydroxy-5-(3-phenylpyrrolidine-1-carbonyl)-2-(propan-2-yloxymethyl)pyrimidin-4-one
SMILESCCc1cccc(CC)c1-n1c(COC(C)C)nc(O)c(C(=O)N2CCC(c3ccccc3)C2)c1=O
InChIInChI=1S/C29H35N3O4/c1-5-20-13-10-14-21(6-2)26(20)32-24(18-36-19(3)4)30-27(33)25(29(32)35)28(34)31-16-15-23(17-31)22-11-8-7-9-12-22/h7-14,19,23,33H,5-6,15-18H2,1-4H3
InChIKeyJBCWMYZVSLWKOV-UHFFFAOYSA-N
XLogP4.62
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.62
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(2,6-diethylphenyl)-6-hydroxy-5-(3-phenylpyrrolidine-1-carbonyl)-2-(propan-2-yloxymethyl)pyrimidin-4-one?
The IUPAC name of 3-(2,6-diethylphenyl)-6-hydroxy-5-(3-phenylpyrrolidine-1-carbonyl)-2-(propan-2-yloxymethyl)pyrimidin-4-one (CID 137198001) is 3-(2,6-diethylphenyl)-6-hydroxy-5-(3-phenylpyrrolidine-1-carbonyl)-2-(propan-2-yloxymethyl)pyrimidin-4-one.
What is the SMILES notation for 3-(2,6-diethylphenyl)-6-hydroxy-5-(3-phenylpyrrolidine-1-carbonyl)-2-(propan-2-yloxymethyl)pyrimidin-4-one?
The canonical SMILES for 3-(2,6-diethylphenyl)-6-hydroxy-5-(3-phenylpyrrolidine-1-carbonyl)-2-(propan-2-yloxymethyl)pyrimidin-4-one is CCc1cccc(CC)c1-n1c(COC(C)C)nc(O)c(C(=O)N2CCC(c3ccccc3)C2)c1=O.
What is the InChIKey of 3-(2,6-diethylphenyl)-6-hydroxy-5-(3-phenylpyrrolidine-1-carbonyl)-2-(propan-2-yloxymethyl)pyrimidin-4-one?
The InChIKey is JBCWMYZVSLWKOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O4/c1-5-20-13-10-14-21(6-2)26(20)32-24(18-36-19(3)4)30-27(33)25(29(32)35)28(34)31-16-15-23(17-31)22-11-8-7-9-12-22/h7-14,19,23,33H,5-6,15-18H2,1-4H3.
What are the key properties of 3-(2,6-diethylphenyl)-6-hydroxy-5-(3-phenylpyrrolidine-1-carbonyl)-2-(propan-2-yloxymethyl)pyrimidin-4-one?
3-(2,6-diethylphenyl)-6-hydroxy-5-(3-phenylpyrrolidine-1-carbonyl)-2-(propan-2-yloxymethyl)pyrimidin-4-one has a molecular weight of 489.62 g/mol, XLogP of 4.62, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-diethylphenyl)-6-hydroxy-5-(3-phenylpyrrolidine-1-carbonyl)-2-(propan-2-yloxymethyl)pyrimidin-4-one is sourced from PubChem (CID 137198001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).