1-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-3-methylpyrimidine-2,4-dione

C22H31F3N6O2 — CID 10027629

IUPAC1-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-3-methylpyrimidine-2,4-dione
SMILESCn1c(=O)ccn(CCCCN2CCN(c3cc(C(F)(F)F)nc(C(C)(C)C)n3)CC2)c1=O
InChIInChI=1S/C22H31F3N6O2/c1-21(2,3)19-26-16(22(23,24)25)15-17(27-19)30-13-11-29(12-14-30)8-5-6-9-31-10-7-18(32)28(4)20(31)33/h7,10,15H,5-6,8-9,11-14H2,1-4H3
InChIKeyXBGYRVVRFHZLSR-UHFFFAOYSA-N
MW468.52 g/mol
LogP2.26
Rot. Bonds6

About 1-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-3-methylpyrimidine-2,4-dione

1-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-3-methylpyrimidine-2,4-dione (PubChem CID 10027629) 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]butyl]-3-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-3-methylpyrimidine-2,4-dione
PubChem CID10027629
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]butyl]-3-methylpyrimidine-2,4-dione
SMILESCn1c(=O)ccn(CCCCN2CCN(c3cc(C(F)(F)F)nc(C(C)(C)C)n3)CC2)c1=O
InChIInChI=1S/C22H31F3N6O2/c1-21(2,3)19-26-16(22(23,24)25)15-17(27-19)30-13-11-29(12-14-30)8-5-6-9-31-10-7-18(32)28(4)20(31)33/h7,10,15H,5-6,8-9,11-14H2,1-4H3
InChIKeyXBGYRVVRFHZLSR-UHFFFAOYSA-N
XLogP2.26
TPSA76.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.52
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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]-3-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-3-methylpyrimidine-2,4-dione (CID 10027629) is 1-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-3-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-3-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-3-methylpyrimidine-2,4-dione is Cn1c(=O)ccn(CCCCN2CCN(c3cc(C(F)(F)F)nc(C(C)(C)C)n3)CC2)c1=O.
What is the InChIKey of 1-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-3-methylpyrimidine-2,4-dione?
The InChIKey is XBGYRVVRFHZLSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31F3N6O2/c1-21(2,3)19-26-16(22(23,24)25)15-17(27-19)30-13-11-29(12-14-30)8-5-6-9-31-10-7-18(32)28(4)20(31)33/h7,10,15H,5-6,8-9,11-14H2,1-4H3.
What are the key properties of 1-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-3-methylpyrimidine-2,4-dione?
1-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-3-methylpyrimidine-2,4-dione has a molecular weight of 468.52 g/mol, XLogP of 2.26, 6 rotatable bonds, 0 hydrogen bond donors, and 8 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]-3-methylpyrimidine-2,4-dione is sourced from PubChem (CID 10027629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).