2-[[5,6-dimethyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-N,N-dipropylacetamide

C21H27F3N4O — CID 12017714

IUPAC2-[[5,6-dimethyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-N,N-dipropylacetamide
SMILESCCCN(CCC)C(=O)CNc1nc(-c2ccc(C(F)(F)F)cc2)nc(C)c1C
InChIInChI=1S/C21H27F3N4O/c1-5-11-28(12-6-2)18(29)13-25-19-14(3)15(4)26-20(27-19)16-7-9-17(10-8-16)21(22,23)24/h7-10H,5-6,11-13H2,1-4H3,(H,25,26,27)
InChIKeyHGXUKKDVHUJTLQ-UHFFFAOYSA-N
MW408.47 g/mol
LogP4.84
Rot. Bonds8

About 2-[[5,6-dimethyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-N,N-dipropylacetamide

2-[[5,6-dimethyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-N,N-dipropylacetamide (PubChem CID 12017714) has the molecular formula C21H27F3N4O and a molecular weight of 408.47 g/mol. Its IUPAC name is 2-[[5,6-dimethyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-N,N-dipropylacetamide.

Molecular Properties

Compound Name2-[[5,6-dimethyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-N,N-dipropylacetamide
PubChem CID12017714
Molecular FormulaC21H27F3N4O
Molecular Weight408.47 g/mol
Exact Mass408.21
IUPAC Name2-[[5,6-dimethyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-N,N-dipropylacetamide
SMILESCCCN(CCC)C(=O)CNc1nc(-c2ccc(C(F)(F)F)cc2)nc(C)c1C
InChIInChI=1S/C21H27F3N4O/c1-5-11-28(12-6-2)18(29)13-25-19-14(3)15(4)26-20(27-19)16-7-9-17(10-8-16)21(22,23)24/h7-10H,5-6,11-13H2,1-4H3,(H,25,26,27)
InChIKeyHGXUKKDVHUJTLQ-UHFFFAOYSA-N
XLogP4.84
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.47
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[5,6-dimethyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-N,N-dipropylacetamide?
The IUPAC name of 2-[[5,6-dimethyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-N,N-dipropylacetamide (CID 12017714) is 2-[[5,6-dimethyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-N,N-dipropylacetamide.
What is the SMILES notation for 2-[[5,6-dimethyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-N,N-dipropylacetamide?
The canonical SMILES for 2-[[5,6-dimethyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-N,N-dipropylacetamide is CCCN(CCC)C(=O)CNc1nc(-c2ccc(C(F)(F)F)cc2)nc(C)c1C.
What is the InChIKey of 2-[[5,6-dimethyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-N,N-dipropylacetamide?
The InChIKey is HGXUKKDVHUJTLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F3N4O/c1-5-11-28(12-6-2)18(29)13-25-19-14(3)15(4)26-20(27-19)16-7-9-17(10-8-16)21(22,23)24/h7-10H,5-6,11-13H2,1-4H3,(H,25,26,27).
What are the key properties of 2-[[5,6-dimethyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-N,N-dipropylacetamide?
2-[[5,6-dimethyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-N,N-dipropylacetamide has a molecular weight of 408.47 g/mol, XLogP of 4.84, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5,6-dimethyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-N,N-dipropylacetamide is sourced from PubChem (CID 12017714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).