2-[4-[[2-(5-chlorothiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino]phenyl]-N-propylacetamide

C22H25ClN4OS — CID 74220577

IUPAC2-[4-[[2-(5-chlorothiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino]phenyl]-N-propylacetamide
SMILESCCCNC(=O)Cc1ccc(Nc2nc(-c3ccc(Cl)s3)nc(C)c2CC)cc1
InChIInChI=1S/C22H25ClN4OS/c1-4-12-24-20(28)13-15-6-8-16(9-7-15)26-21-17(5-2)14(3)25-22(27-21)18-10-11-19(23)29-18/h6-11H,4-5,12-13H2,1-3H3,(H,24,28)(H,25,26,27)
InChIKeyGHHADDHSEJMAQT-UHFFFAOYSA-N
MW428.99 g/mol
LogP5.54
Rot. Bonds8

About 2-[4-[[2-(5-chlorothiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino]phenyl]-N-propylacetamide

2-[4-[[2-(5-chlorothiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino]phenyl]-N-propylacetamide (PubChem CID 74220577) has the molecular formula C22H25ClN4OS and a molecular weight of 428.99 g/mol. Its IUPAC name is 2-[4-[[2-(5-chlorothiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino]phenyl]-N-propylacetamide.

Molecular Properties

Compound Name2-[4-[[2-(5-chlorothiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino]phenyl]-N-propylacetamide
PubChem CID74220577
Molecular FormulaC22H25ClN4OS
Molecular Weight428.99 g/mol
Exact Mass428.14
IUPAC Name2-[4-[[2-(5-chlorothiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino]phenyl]-N-propylacetamide
SMILESCCCNC(=O)Cc1ccc(Nc2nc(-c3ccc(Cl)s3)nc(C)c2CC)cc1
InChIInChI=1S/C22H25ClN4OS/c1-4-12-24-20(28)13-15-6-8-16(9-7-15)26-21-17(5-2)14(3)25-22(27-21)18-10-11-19(23)29-18/h6-11H,4-5,12-13H2,1-3H3,(H,24,28)(H,25,26,27)
InChIKeyGHHADDHSEJMAQT-UHFFFAOYSA-N
XLogP5.54
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.99
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-(5-chlorothiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino]phenyl]-N-propylacetamide?
The IUPAC name of 2-[4-[[2-(5-chlorothiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino]phenyl]-N-propylacetamide (CID 74220577) is 2-[4-[[2-(5-chlorothiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino]phenyl]-N-propylacetamide.
What is the SMILES notation for 2-[4-[[2-(5-chlorothiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino]phenyl]-N-propylacetamide?
The canonical SMILES for 2-[4-[[2-(5-chlorothiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino]phenyl]-N-propylacetamide is CCCNC(=O)Cc1ccc(Nc2nc(-c3ccc(Cl)s3)nc(C)c2CC)cc1.
What is the InChIKey of 2-[4-[[2-(5-chlorothiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino]phenyl]-N-propylacetamide?
The InChIKey is GHHADDHSEJMAQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN4OS/c1-4-12-24-20(28)13-15-6-8-16(9-7-15)26-21-17(5-2)14(3)25-22(27-21)18-10-11-19(23)29-18/h6-11H,4-5,12-13H2,1-3H3,(H,24,28)(H,25,26,27).
What are the key properties of 2-[4-[[2-(5-chlorothiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino]phenyl]-N-propylacetamide?
2-[4-[[2-(5-chlorothiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino]phenyl]-N-propylacetamide has a molecular weight of 428.99 g/mol, XLogP of 5.54, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-(5-chlorothiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino]phenyl]-N-propylacetamide is sourced from PubChem (CID 74220577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).