1-methyl-4-[6-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propylamino]pyrimidin-4-yl]piperazin-2-one

C16H19F3N6OS — CID 133492109

IUPAC1-methyl-4-[6-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propylamino]pyrimidin-4-yl]piperazin-2-one
SMILESCCC(Nc1cc(N2CCN(C)C(=O)C2)ncn1)c1nc(C(F)(F)F)cs1
InChIInChI=1S/C16H19F3N6OS/c1-3-10(15-23-11(8-27-15)16(17,18)19)22-12-6-13(21-9-20-12)25-5-4-24(2)14(26)7-25/h6,8-10H,3-5,7H2,1-2H3,(H,20,21,22)
InChIKeyBIUHCDHQJLNQKW-UHFFFAOYSA-N
MW400.43 g/mol
LogP2.79
Rot. Bonds5

About 1-methyl-4-[6-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propylamino]pyrimidin-4-yl]piperazin-2-one

1-methyl-4-[6-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propylamino]pyrimidin-4-yl]piperazin-2-one (PubChem CID 133492109) has the molecular formula C16H19F3N6OS and a molecular weight of 400.43 g/mol. Its IUPAC name is 1-methyl-4-[6-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propylamino]pyrimidin-4-yl]piperazin-2-one.

Molecular Properties

Compound Name1-methyl-4-[6-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propylamino]pyrimidin-4-yl]piperazin-2-one
PubChem CID133492109
Molecular FormulaC16H19F3N6OS
Molecular Weight400.43 g/mol
Exact Mass400.13
IUPAC Name1-methyl-4-[6-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propylamino]pyrimidin-4-yl]piperazin-2-one
SMILESCCC(Nc1cc(N2CCN(C)C(=O)C2)ncn1)c1nc(C(F)(F)F)cs1
InChIInChI=1S/C16H19F3N6OS/c1-3-10(15-23-11(8-27-15)16(17,18)19)22-12-6-13(21-9-20-12)25-5-4-24(2)14(26)7-25/h6,8-10H,3-5,7H2,1-2H3,(H,20,21,22)
InChIKeyBIUHCDHQJLNQKW-UHFFFAOYSA-N
XLogP2.79
TPSA74.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[6-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propylamino]pyrimidin-4-yl]piperazin-2-one?
The IUPAC name of 1-methyl-4-[6-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propylamino]pyrimidin-4-yl]piperazin-2-one (CID 133492109) is 1-methyl-4-[6-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propylamino]pyrimidin-4-yl]piperazin-2-one.
What is the SMILES notation for 1-methyl-4-[6-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propylamino]pyrimidin-4-yl]piperazin-2-one?
The canonical SMILES for 1-methyl-4-[6-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propylamino]pyrimidin-4-yl]piperazin-2-one is CCC(Nc1cc(N2CCN(C)C(=O)C2)ncn1)c1nc(C(F)(F)F)cs1.
What is the InChIKey of 1-methyl-4-[6-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propylamino]pyrimidin-4-yl]piperazin-2-one?
The InChIKey is BIUHCDHQJLNQKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N6OS/c1-3-10(15-23-11(8-27-15)16(17,18)19)22-12-6-13(21-9-20-12)25-5-4-24(2)14(26)7-25/h6,8-10H,3-5,7H2,1-2H3,(H,20,21,22).
What are the key properties of 1-methyl-4-[6-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propylamino]pyrimidin-4-yl]piperazin-2-one?
1-methyl-4-[6-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propylamino]pyrimidin-4-yl]piperazin-2-one has a molecular weight of 400.43 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[6-[1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]propylamino]pyrimidin-4-yl]piperazin-2-one is sourced from PubChem (CID 133492109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).