2-[4-[(4-butyl-2-methyl-6-oxo-1-pyridin-2-ylpyrimidin-5-yl)methyl]-2,6-dipropylphenoxy]-2-phenylacetamide

C35H42N4O3 — CID 66764017

IUPAC2-[4-[(4-butyl-2-methyl-6-oxo-1-pyridin-2-ylpyrimidin-5-yl)methyl]-2,6-dipropylphenoxy]-2-phenylacetamide
SMILESCCCCc1nc(C)n(-c2ccccn2)c(=O)c1Cc1cc(CCC)c(OC(C(N)=O)c2ccccc2)c(CCC)c1
InChIInChI=1S/C35H42N4O3/c1-5-8-18-30-29(35(41)39(24(4)38-30)31-19-12-13-20-37-31)23-25-21-27(14-6-2)32(28(22-25)15-7-3)42-33(34(36)40)26-16-10-9-11-17-26/h9-13,16-17,19-22,33H,5-8,14-15,18,23H2,1-4H3,(H2,36,40)
InChIKeyVSZQDTRQKGJNTP-UHFFFAOYSA-N
MW566.75 g/mol
LogP6.38
Rot. Bonds14

About 2-[4-[(4-butyl-2-methyl-6-oxo-1-pyridin-2-ylpyrimidin-5-yl)methyl]-2,6-dipropylphenoxy]-2-phenylacetamide

2-[4-[(4-butyl-2-methyl-6-oxo-1-pyridin-2-ylpyrimidin-5-yl)methyl]-2,6-dipropylphenoxy]-2-phenylacetamide (PubChem CID 66764017) has the molecular formula C35H42N4O3 and a molecular weight of 566.75 g/mol. Its IUPAC name is 2-[4-[(4-butyl-2-methyl-6-oxo-1-pyridin-2-ylpyrimidin-5-yl)methyl]-2,6-dipropylphenoxy]-2-phenylacetamide.

Molecular Properties

Compound Name2-[4-[(4-butyl-2-methyl-6-oxo-1-pyridin-2-ylpyrimidin-5-yl)methyl]-2,6-dipropylphenoxy]-2-phenylacetamide
PubChem CID66764017
Molecular FormulaC35H42N4O3
Molecular Weight566.75 g/mol
Exact Mass566.33
IUPAC Name2-[4-[(4-butyl-2-methyl-6-oxo-1-pyridin-2-ylpyrimidin-5-yl)methyl]-2,6-dipropylphenoxy]-2-phenylacetamide
SMILESCCCCc1nc(C)n(-c2ccccn2)c(=O)c1Cc1cc(CCC)c(OC(C(N)=O)c2ccccc2)c(CCC)c1
InChIInChI=1S/C35H42N4O3/c1-5-8-18-30-29(35(41)39(24(4)38-30)31-19-12-13-20-37-31)23-25-21-27(14-6-2)32(28(22-25)15-7-3)42-33(34(36)40)26-16-10-9-11-17-26/h9-13,16-17,19-22,33H,5-8,14-15,18,23H2,1-4H3,(H2,36,40)
InChIKeyVSZQDTRQKGJNTP-UHFFFAOYSA-N
XLogP6.38
TPSA100.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.75
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-butyl-2-methyl-6-oxo-1-pyridin-2-ylpyrimidin-5-yl)methyl]-2,6-dipropylphenoxy]-2-phenylacetamide?
The IUPAC name of 2-[4-[(4-butyl-2-methyl-6-oxo-1-pyridin-2-ylpyrimidin-5-yl)methyl]-2,6-dipropylphenoxy]-2-phenylacetamide (CID 66764017) is 2-[4-[(4-butyl-2-methyl-6-oxo-1-pyridin-2-ylpyrimidin-5-yl)methyl]-2,6-dipropylphenoxy]-2-phenylacetamide.
What is the SMILES notation for 2-[4-[(4-butyl-2-methyl-6-oxo-1-pyridin-2-ylpyrimidin-5-yl)methyl]-2,6-dipropylphenoxy]-2-phenylacetamide?
The canonical SMILES for 2-[4-[(4-butyl-2-methyl-6-oxo-1-pyridin-2-ylpyrimidin-5-yl)methyl]-2,6-dipropylphenoxy]-2-phenylacetamide is CCCCc1nc(C)n(-c2ccccn2)c(=O)c1Cc1cc(CCC)c(OC(C(N)=O)c2ccccc2)c(CCC)c1.
What is the InChIKey of 2-[4-[(4-butyl-2-methyl-6-oxo-1-pyridin-2-ylpyrimidin-5-yl)methyl]-2,6-dipropylphenoxy]-2-phenylacetamide?
The InChIKey is VSZQDTRQKGJNTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42N4O3/c1-5-8-18-30-29(35(41)39(24(4)38-30)31-19-12-13-20-37-31)23-25-21-27(14-6-2)32(28(22-25)15-7-3)42-33(34(36)40)26-16-10-9-11-17-26/h9-13,16-17,19-22,33H,5-8,14-15,18,23H2,1-4H3,(H2,36,40).
What are the key properties of 2-[4-[(4-butyl-2-methyl-6-oxo-1-pyridin-2-ylpyrimidin-5-yl)methyl]-2,6-dipropylphenoxy]-2-phenylacetamide?
2-[4-[(4-butyl-2-methyl-6-oxo-1-pyridin-2-ylpyrimidin-5-yl)methyl]-2,6-dipropylphenoxy]-2-phenylacetamide has a molecular weight of 566.75 g/mol, XLogP of 6.38, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-butyl-2-methyl-6-oxo-1-pyridin-2-ylpyrimidin-5-yl)methyl]-2,6-dipropylphenoxy]-2-phenylacetamide is sourced from PubChem (CID 66764017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).