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

C21H29F3N6O2 — CID 10456628

IUPAC1-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]pyrimidine-2,4-dione
SMILESCC(C)(C)c1nc(N2CCN(CCCCn3ccc(=O)[nH]c3=O)CC2)cc(C(F)(F)F)n1
InChIInChI=1S/C21H29F3N6O2/c1-20(2,3)18-25-15(21(22,23)24)14-16(26-18)29-12-10-28(11-13-29)7-4-5-8-30-9-6-17(31)27-19(30)32/h6,9,14H,4-5,7-8,10-13H2,1-3H3,(H,27,31,32)
InChIKeyHNVPKMQKKJUCMS-UHFFFAOYSA-N
MW454.50 g/mol
LogP2.25
Rot. Bonds6

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

1-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]pyrimidine-2,4-dione (PubChem CID 10456628) has the molecular formula C21H29F3N6O2 and a molecular weight of 454.50 g/mol. Its IUPAC name is 1-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]pyrimidine-2,4-dione
PubChem CID10456628
Molecular FormulaC21H29F3N6O2
Molecular Weight454.50 g/mol
Exact Mass454.23
IUPAC Name1-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]pyrimidine-2,4-dione
SMILESCC(C)(C)c1nc(N2CCN(CCCCn3ccc(=O)[nH]c3=O)CC2)cc(C(F)(F)F)n1
InChIInChI=1S/C21H29F3N6O2/c1-20(2,3)18-25-15(21(22,23)24)14-16(26-18)29-12-10-28(11-13-29)7-4-5-8-30-9-6-17(31)27-19(30)32/h6,9,14H,4-5,7-8,10-13H2,1-3H3,(H,27,31,32)
InChIKeyHNVPKMQKKJUCMS-UHFFFAOYSA-N
XLogP2.25
TPSA87.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.50
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]pyrimidine-2,4-dione?
The IUPAC name of 1-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]pyrimidine-2,4-dione (CID 10456628) is 1-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]pyrimidine-2,4-dione is CC(C)(C)c1nc(N2CCN(CCCCn3ccc(=O)[nH]c3=O)CC2)cc(C(F)(F)F)n1.
What is the InChIKey of 1-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]pyrimidine-2,4-dione?
The InChIKey is HNVPKMQKKJUCMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29F3N6O2/c1-20(2,3)18-25-15(21(22,23)24)14-16(26-18)29-12-10-28(11-13-29)7-4-5-8-30-9-6-17(31)27-19(30)32/h6,9,14H,4-5,7-8,10-13H2,1-3H3,(H,27,31,32).
What are the key properties of 1-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]pyrimidine-2,4-dione?
1-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]pyrimidine-2,4-dione has a molecular weight of 454.50 g/mol, XLogP of 2.25, 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]butyl]pyrimidine-2,4-dione is sourced from PubChem (CID 10456628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).