1-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]pentyl]pyrimidine-2,4-dione

C22H31F3N6O2 — CID 67374469

IUPAC1-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]pentyl]pyrimidine-2,4-dione
SMILESCC(CCCn1ccc(=O)[nH]c1=O)N1CCN(c2cc(C(F)(F)F)nc(C(C)(C)C)n2)CC1
InChIInChI=1S/C22H31F3N6O2/c1-15(6-5-8-31-9-7-18(32)28-20(31)33)29-10-12-30(13-11-29)17-14-16(22(23,24)25)26-19(27-17)21(2,3)4/h7,9,14-15H,5-6,8,10-13H2,1-4H3,(H,28,32,33)
InChIKeyMTTKWAJUESRMIZ-UHFFFAOYSA-N
MW468.52 g/mol
LogP2.63
Rot. Bonds6

About 1-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]pentyl]pyrimidine-2,4-dione

1-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]pentyl]pyrimidine-2,4-dione (PubChem CID 67374469) has the molecular formula C22H31F3N6O2 and a molecular weight of 468.52 g/mol. Its IUPAC name is 1-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]pentyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]pentyl]pyrimidine-2,4-dione
PubChem CID67374469
Molecular FormulaC22H31F3N6O2
Molecular Weight468.52 g/mol
Exact Mass468.25
IUPAC Name1-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]pentyl]pyrimidine-2,4-dione
SMILESCC(CCCn1ccc(=O)[nH]c1=O)N1CCN(c2cc(C(F)(F)F)nc(C(C)(C)C)n2)CC1
InChIInChI=1S/C22H31F3N6O2/c1-15(6-5-8-31-9-7-18(32)28-20(31)33)29-10-12-30(13-11-29)17-14-16(22(23,24)25)26-19(27-17)21(2,3)4/h7,9,14-15H,5-6,8,10-13H2,1-4H3,(H,28,32,33)
InChIKeyMTTKWAJUESRMIZ-UHFFFAOYSA-N
XLogP2.63
TPSA87.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.52
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-[4-(2-tert-butyl-6-propylpyrimidin-4-yl)piperazin-1-yl]pentyl]pyrimidine-2,4-dione
CID 67375340
but-2-enedioic acid;bis(1-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-4-ethylpyrimidin-2-one)
CID 173066997
N-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-1H-indole-2-carboxamide
CID 118710466
4-[3-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]propyl]-1,4-benzoxazin-3-one
CID 67153039
1-(5-hydroxyhexyl)pyrimidine-2,4-dione
CID 23287951
1-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-4,4-dimethyl-3H-quinolin-2-one;1-(4-chlorobutyl)-4,4-dimethyl-3H-quinolin-2-one
CID 159110517
1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-2,4-dione
CID 63810752
1-[4-[4-(2-tert-butyl-6-propylpyrimidin-4-yl)piperazin-1-yl]butyl]-4-hydroxypyridin-2-one
CID 67242516
1-(2-fluoroethyl)pyrimidine-2,4-dione
CID 80694010
(E)-but-2-enedioic acid;bis(1-[4-[4-(2-tert-butyl-6-propylpyrimidin-4-yl)piperazin-1-yl]butyl]-5-ethylpyrimidine-2,4-dione)
CID 173067012
but-2-enedioic acid;bis(1-[4-[4-(2-tert-butyl-6-propylpyrimidin-4-yl)piperazin-1-yl]butyl]-5-ethylpyrimidine-2,4-dione)
CID 173067014
3-(2,4-dioxopyrimidin-1-yl)-N-[(1S)-1-phenylethyl]propane-1-sulfinamide
CID 135219919

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]pentyl]pyrimidine-2,4-dione?
The IUPAC name of 1-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]pentyl]pyrimidine-2,4-dione (CID 67374469) is 1-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]pentyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]pentyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]pentyl]pyrimidine-2,4-dione is CC(CCCn1ccc(=O)[nH]c1=O)N1CCN(c2cc(C(F)(F)F)nc(C(C)(C)C)n2)CC1.
What is the InChIKey of 1-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]pentyl]pyrimidine-2,4-dione?
The InChIKey is MTTKWAJUESRMIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31F3N6O2/c1-15(6-5-8-31-9-7-18(32)28-20(31)33)29-10-12-30(13-11-29)17-14-16(22(23,24)25)26-19(27-17)21(2,3)4/h7,9,14-15H,5-6,8,10-13H2,1-4H3,(H,28,32,33).
What are the key properties of 1-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]pentyl]pyrimidine-2,4-dione?
1-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]pentyl]pyrimidine-2,4-dione has a molecular weight of 468.52 g/mol, XLogP of 2.63, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]pentyl]pyrimidine-2,4-dione is sourced from PubChem (CID 67374469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).