N-[3-(diethylamino)propyl]-2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide

C21H27F3N4O2S — CID 3144646

IUPACN-[3-(diethylamino)propyl]-2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
SMILESCCN(CC)CCCNC(=O)CSc1nc(-c2ccc(OC)cc2)cc(C(F)(F)F)n1
InChIInChI=1S/C21H27F3N4O2S/c1-4-28(5-2)12-6-11-25-19(29)14-31-20-26-17(13-18(27-20)21(22,23)24)15-7-9-16(30-3)10-8-15/h7-10,13H,4-6,11-12,14H2,1-3H3,(H,25,29)
InChIKeyCLNQBNWJURLQFA-UHFFFAOYSA-N
MW456.53 g/mol
LogP4.11
Rot. Bonds11

About N-[3-(diethylamino)propyl]-2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide

N-[3-(diethylamino)propyl]-2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide (PubChem CID 3144646) has the molecular formula C21H27F3N4O2S and a molecular weight of 456.53 g/mol. Its IUPAC name is N-[3-(diethylamino)propyl]-2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-[3-(diethylamino)propyl]-2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
PubChem CID3144646
Molecular FormulaC21H27F3N4O2S
Molecular Weight456.53 g/mol
Exact Mass456.18
IUPAC NameN-[3-(diethylamino)propyl]-2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
SMILESCCN(CC)CCCNC(=O)CSc1nc(-c2ccc(OC)cc2)cc(C(F)(F)F)n1
InChIInChI=1S/C21H27F3N4O2S/c1-4-28(5-2)12-6-11-25-19(29)14-31-20-26-17(13-18(27-20)21(22,23)24)15-7-9-16(30-3)10-8-15/h7-10,13H,4-6,11-12,14H2,1-3H3,(H,25,29)
InChIKeyCLNQBNWJURLQFA-UHFFFAOYSA-N
XLogP4.11
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.53
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 1146100
2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-propylacetamide
CID 3144685
2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[(2R)-1-methoxypropan-2-yl]acetamide
CID 7045795
2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(2-methoxyethyl)acetamide
CID 3144684
N-(4-fluorophenyl)-2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 126389026
2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(pyridin-3-ylmethyl)acetamide
CID 993314
N-(3,4-dimethoxyphenyl)-2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 1146116
N-(2,5-dichlorophenyl)-2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 1146071
2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide
CID 1166104
1-(azepan-1-yl)-2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone
CID 1146103
N-(4-methoxy-2-nitrophenyl)-2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 21383134
N-(2-bicyclo[2.2.1]heptanyl)-2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 21383137

Frequently Asked Questions

What is the IUPAC name of N-[3-(diethylamino)propyl]-2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
The IUPAC name of N-[3-(diethylamino)propyl]-2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide (CID 3144646) is N-[3-(diethylamino)propyl]-2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-[3-(diethylamino)propyl]-2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
The canonical SMILES for N-[3-(diethylamino)propyl]-2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide is CCN(CC)CCCNC(=O)CSc1nc(-c2ccc(OC)cc2)cc(C(F)(F)F)n1.
What is the InChIKey of N-[3-(diethylamino)propyl]-2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
The InChIKey is CLNQBNWJURLQFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F3N4O2S/c1-4-28(5-2)12-6-11-25-19(29)14-31-20-26-17(13-18(27-20)21(22,23)24)15-7-9-16(30-3)10-8-15/h7-10,13H,4-6,11-12,14H2,1-3H3,(H,25,29).
What are the key properties of N-[3-(diethylamino)propyl]-2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide?
N-[3-(diethylamino)propyl]-2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide has a molecular weight of 456.53 g/mol, XLogP of 4.11, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(diethylamino)propyl]-2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide is sourced from PubChem (CID 3144646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).