1-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-4-methylpyrimidin-2-one

C22H31F3N6O — CID 10253333

IUPAC1-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-4-methylpyrimidin-2-one
SMILESCc1ccn(CCCCN2CCN(c3cc(C(F)(F)F)nc(C(C)(C)C)n3)CC2)c(=O)n1
InChIInChI=1S/C22H31F3N6O/c1-16-7-10-31(20(32)26-16)9-6-5-8-29-11-13-30(14-12-29)18-15-17(22(23,24)25)27-19(28-18)21(2,3)4/h7,10,15H,5-6,8-9,11-14H2,1-4H3
InChIKeyNZIPBDPDZPUDLD-UHFFFAOYSA-N
MW452.53 g/mol
LogP3.26
Rot. Bonds6

About 1-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-4-methylpyrimidin-2-one

1-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-4-methylpyrimidin-2-one (PubChem CID 10253333) has the molecular formula C22H31F3N6O and a molecular weight of 452.53 g/mol. Its IUPAC name is 1-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-4-methylpyrimidin-2-one.

Molecular Properties

Compound Name1-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-4-methylpyrimidin-2-one
PubChem CID10253333
Molecular FormulaC22H31F3N6O
Molecular Weight452.53 g/mol
Exact Mass452.25
IUPAC Name1-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-4-methylpyrimidin-2-one
SMILESCc1ccn(CCCCN2CCN(c3cc(C(F)(F)F)nc(C(C)(C)C)n3)CC2)c(=O)n1
InChIInChI=1S/C22H31F3N6O/c1-16-7-10-31(20(32)26-16)9-6-5-8-29-11-13-30(14-12-29)18-15-17(22(23,24)25)27-19(28-18)21(2,3)4/h7,10,15H,5-6,8-9,11-14H2,1-4H3
InChIKeyNZIPBDPDZPUDLD-UHFFFAOYSA-N
XLogP3.26
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.53
LogP ≤ 53.26
H-Bond Donors ≤ 50
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]-4-methylpyrimidin-2-one?
The IUPAC name of 1-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-4-methylpyrimidin-2-one (CID 10253333) is 1-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-4-methylpyrimidin-2-one.
What is the SMILES notation for 1-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-4-methylpyrimidin-2-one?
The canonical SMILES for 1-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-4-methylpyrimidin-2-one is Cc1ccn(CCCCN2CCN(c3cc(C(F)(F)F)nc(C(C)(C)C)n3)CC2)c(=O)n1.
What is the InChIKey of 1-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-4-methylpyrimidin-2-one?
The InChIKey is NZIPBDPDZPUDLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31F3N6O/c1-16-7-10-31(20(32)26-16)9-6-5-8-29-11-13-30(14-12-29)18-15-17(22(23,24)25)27-19(28-18)21(2,3)4/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]-4-methylpyrimidin-2-one?
1-[4-[4-[2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]butyl]-4-methylpyrimidin-2-one has a molecular weight of 452.53 g/mol, XLogP of 3.26, 6 rotatable bonds, 0 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]-4-methylpyrimidin-2-one is sourced from PubChem (CID 10253333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).